benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol

C19H20O3 — CID 71408217

IUPACbenzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol
SMILESO=C(O)c1ccccc1.O[C@@H]1C=CC[C@H](c2ccccc2)C1
InChIInChI=1S/C12H14O.C7H6O2/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;8-7(9)6-4-2-1-3-5-6/h1-6,8,11-13H,7,9H2;1-5H,(H,8,9)/t11-,12+;/m0./s1
InChIKeyLDTILWLEXPBCQI-ZVWHLABXSA-N
MW296.37 g/mol
LogP3.87
Rot. Bonds2

About benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol

benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol (PubChem CID 71408217) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol.

Molecular Properties

Compound Namebenzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol
PubChem CID71408217
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Namebenzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol
SMILESO=C(O)c1ccccc1.O[C@@H]1C=CC[C@H](c2ccccc2)C1
InChIInChI=1S/C12H14O.C7H6O2/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;8-7(9)6-4-2-1-3-5-6/h1-6,8,11-13H,7,9H2;1-5H,(H,8,9)/t11-,12+;/m0./s1
InChIKeyLDTILWLEXPBCQI-ZVWHLABXSA-N
XLogP3.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,6R)-6-phenylcyclohept-2-en-1-ol
CID 101173340
(1S,6S)-6-phenylcyclohept-2-en-1-ol
CID 101173341
[(1R,5S)-5-methylcyclohex-3-en-1-yl]benzene
CID 122384341
4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
CID 138543180
benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol
CID 71406115
CID 87293530
CID 87293530
cyclodecapentaenecarboxylic acid;methane
CID 162272407
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
benzoic acid;chromium
CID 139063467
benzoic acid;trihydrate
CID 157398339
benzoic acid;λ2-plumbane
CID 174927932

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol?
The IUPAC name of benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol (CID 71408217) is benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol.
What is the SMILES notation for benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol?
The canonical SMILES for benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol is O=C(O)c1ccccc1.O[C@@H]1C=CC[C@H](c2ccccc2)C1.
What is the InChIKey of benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol?
The InChIKey is LDTILWLEXPBCQI-ZVWHLABXSA-N. The full InChI is InChI=1S/C12H14O.C7H6O2/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;8-7(9)6-4-2-1-3-5-6/h1-6,8,11-13H,7,9H2;1-5H,(H,8,9)/t11-,12+;/m0./s1.
What are the key properties of benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol?
benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol has a molecular weight of 296.37 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol is sourced from PubChem (CID 71408217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).