3D structure for (S)-oct-1-en-3-ol (DB03025)

2724898
  -OEChem-10051720073D

25 24  0     1  0  0  0  0  0999 V2000
    1.7646   -1.6777    0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -0.3232   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.3754    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.3119    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   -0.2299   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -0.2909   -0.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6042    0.4390    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    0.4019    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.9935   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -1.3877   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.2572   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    1.4448    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.2906    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    0.1916    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.3902    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -0.1233   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -1.3029   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -0.2326   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    0.3205    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047    1.5091   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896   -0.0085   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    0.4058    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -2.0549   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    1.4604    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.0207   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03025

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VSMOENVRRABVKN-MRVPVSSYSA-N/SDF?record_type=3d

> <SMILES>
CCCCC[C@H](O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1

> <INCHI_KEY>
VSMOENVRRABVKN-MRVPVSSYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9141409096766397e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
16.251503382471107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-oct-1-en-3-ol

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.4854761693333334

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.487640160517568

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7107061937896155

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.169799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (S)-oct-1-en-3-ol (DB03025)

Structure for (S)-oct-1-en-3-ol (DB03025)