trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid

C14H16O3 — CID 102419759

IUPACtrans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C14H16O3/c15-13-11(7-4-8-12(13)14(16)17)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)/t11-,12-/m0/s1
InChIKeyYLWZYZUCFOFHMH-RYUDHWBXSA-N
MW232.28 g/mol
LogP2.30
Rot. Bonds3

About trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid

trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid (PubChem CID 102419759) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
PubChem CID102419759
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nametrans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C14H16O3/c15-13-11(7-4-8-12(13)14(16)17)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)/t11-,12-/m0/s1
InChIKeyYLWZYZUCFOFHMH-RYUDHWBXSA-N
XLogP2.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid 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

S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate
CID 12644937
methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 54291648
2,6-bis[(4-hydroxyphenyl)methyl]cyclohexan-1-one
CID 139768733
cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one
CID 129404805
trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one
CID 129404807
trans-(1R,3S)-3-benzyl-1-hydroxy-2-oxocyclohexane-1-carboxylic acid
CID 102419760
4-benzyl-5-oxopyrrolidine-2-carboxylic acid
CID 14504092
(6Z)-2-benzyl-6-benzylidenecyclohexan-1-one
CID 23187438
2-benzyl-4-oxo-1,3-diazinane-5-carboxylic acid
CID 73403442
trans-(2S,6S)-2,6-bis(naphthalen-2-ylmethyl)cyclohexan-1-one
CID 129302121
6-benzylpiperidine-2-carboxylic acid
CID 112574120
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid (CID 102419759) is trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is YLWZYZUCFOFHMH-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16O3/c15-13-11(7-4-8-12(13)14(16)17)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 102419759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).