Metabolite Perillyl acid

Name
Perillyl acid
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 152.2334
Monoisotopic: 152.120115134
Chemical Formula
C10H16O
InChI Key
HBYMEORZYADIJJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h5,9,11H,1,3-4,6-7H2,2H3
IUPAC Name
[4-(prop-1-en-2-yl)cyclohex-3-en-1-yl]methanol
SMILES
CC(=C)C1=CCC(CO)CC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00gl-9800000000-af203b9fc27793a2db2c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-6900000000-0c540a89777daad0e0d1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-670ebe04fe36eb2e3482
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-917d0e7c57f047966d51
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-d1c50171afc2d54541e0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02vi-9200000000-0d4df807f2b65b764562
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-509840e8cc064c709207
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-139.8987
predicted
DeepCCS 1.0 (2019)
[M+H]+143.72603
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.69197
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.02 mg/mLALOGPS
logP2.52ALOGPS
logP1.86Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)17.74Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity48.33 m3·mol-1Chemaxon
Polarizability18.56 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon