benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate

C17H20O3 — CID 15315569

IUPACbenzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OCc2ccccc2)CCCCC1=O
InChIInChI=1S/C17H20O3/c1-2-11-17(12-7-6-10-15(17)18)16(19)20-13-14-8-4-3-5-9-14/h2-5,8-9H,1,6-7,10-13H2/t17-/m1/s1
InChIKeyIWWGRHSDVMOMOF-QGZVFWFLSA-N
MW272.34 g/mol
LogP3.44
Rot. Bonds5

About benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate

benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 15315569) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID15315569
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namebenzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OCc2ccccc2)CCCCC1=O
InChIInChI=1S/C17H20O3/c1-2-11-17(12-7-6-10-15(17)18)16(19)20-13-14-8-4-3-5-9-14/h2-5,8-9H,1,6-7,10-13H2/t17-/m1/s1
InChIKeyIWWGRHSDVMOMOF-QGZVFWFLSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate 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

benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
CID 68747993
prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 12619400
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
2-benzoyl-2-prop-2-enylcyclohexan-1-one
CID 11736648
benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride
CID 91826939
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
CID 118960435
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435565
(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one
CID 11183780
benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate
CID 174994677
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388

Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate (CID 15315569) is benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate is C=CC[C@@]1(C(=O)OCc2ccccc2)CCCCC1=O.
What is the InChIKey of benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is IWWGRHSDVMOMOF-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20O3/c1-2-11-17(12-7-6-10-15(17)18)16(19)20-13-14-8-4-3-5-9-14/h2-5,8-9H,1,6-7,10-13H2/t17-/m1/s1.
What are the key properties of benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 15315569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).