(2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one

C19H24O2 — CID 101254429

IUPAC(2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one
SMILESCC(=O)[C@@]1(C/C=C/c2ccccc2)CCCCCCC1=O
InChIInChI=1S/C19H24O2/c1-16(20)19(14-8-3-2-7-13-18(19)21)15-9-12-17-10-5-4-6-11-17/h4-6,9-12H,2-3,7-8,13-15H2,1H3/b12-9+/t19-/m0/s1
InChIKeyMEVVTWYIAPYAMD-DLENHJPASA-N
MW284.40 g/mol
LogP4.59
Rot. Bonds4

About (2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one

(2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one (PubChem CID 101254429) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one.

Molecular Properties

Compound Name(2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one
PubChem CID101254429
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one
SMILESCC(=O)[C@@]1(C/C=C/c2ccccc2)CCCCCCC1=O
InChIInChI=1S/C19H24O2/c1-16(20)19(14-8-3-2-7-13-18(19)21)15-9-12-17-10-5-4-6-11-17/h4-6,9-12H,2-3,7-8,13-15H2,1H3/b12-9+/t19-/m0/s1
InChIKeyMEVVTWYIAPYAMD-DLENHJPASA-N
XLogP4.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one 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

methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
2-benzoyl-2-prop-2-enylcyclohexan-1-one
CID 11736648
(2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one
CID 102600152
(3S)-1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid
CID 138595276
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate
CID 177482152
ethyl 1-benzoyl-2-oxo-3-(3-phenylprop-2-enyl)piperidine-3-carboxylate
CID 175190047
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
ethyl 1-[(E)-3-phenylprop-2-enyl]cyclopropane-1-carboxylate
CID 134865085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one?
The IUPAC name of (2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one (CID 101254429) is (2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one.
What is the SMILES notation for (2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one?
The canonical SMILES for (2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one is CC(=O)[C@@]1(C/C=C/c2ccccc2)CCCCCCC1=O.
What is the InChIKey of (2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one?
The InChIKey is MEVVTWYIAPYAMD-DLENHJPASA-N. The full InChI is InChI=1S/C19H24O2/c1-16(20)19(14-8-3-2-7-13-18(19)21)15-9-12-17-10-5-4-6-11-17/h4-6,9-12H,2-3,7-8,13-15H2,1H3/b12-9+/t19-/m0/s1.
What are the key properties of (2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one?
(2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one has a molecular weight of 284.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one is sourced from PubChem (CID 101254429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).