(5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one

C18H22O3 — CID 134946183

IUPAC(5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one
SMILESCCCC/C=C1\OC(=O)C(C(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C18H22O3/c1-4-5-7-12-14-18(2,3)15(17(20)21-14)16(19)13-10-8-6-9-11-13/h6,8-12,15H,4-5,7H2,1-3H3/b14-12-
InChIKeyWLQXOWCDUIQFTC-OWBHPGMISA-N
MW286.37 g/mol
LogP4.14
Rot. Bonds5

About (5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one

(5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one (PubChem CID 134946183) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one.

Molecular Properties

Compound Name(5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one
PubChem CID134946183
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one
SMILESCCCC/C=C1\OC(=O)C(C(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C18H22O3/c1-4-5-7-12-14-18(2,3)15(17(20)21-14)16(19)13-10-8-6-9-11-13/h6,8-12,15H,4-5,7H2,1-3H3/b14-12-
InChIKeyWLQXOWCDUIQFTC-OWBHPGMISA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-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

[(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone
CID 46223892
(4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one
CID 135068948
(E)-4-butyl-1-phenylnon-4-en-1-one
CID 12963608
hexane;1-phenylethanone
CID 160797049
(2E)-2-pentylidene-5-phenylfuran-3-one
CID 177397277
N-decylidenebenzamide
CID 90984528
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
5-benzoyl-4-hexyloxolan-2-one
CID 101422836
Se-butyl benzenecarboselenoate
CID 10399421
[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone
CID 10866861
1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one
CID 101432574

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one?
The IUPAC name of (5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one (CID 134946183) is (5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one.
What is the SMILES notation for (5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one?
The canonical SMILES for (5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one is CCCC/C=C1\OC(=O)C(C(=O)c2ccccc2)C1(C)C.
What is the InChIKey of (5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one?
The InChIKey is WLQXOWCDUIQFTC-OWBHPGMISA-N. The full InChI is InChI=1S/C18H22O3/c1-4-5-7-12-14-18(2,3)15(17(20)21-14)16(19)13-10-8-6-9-11-13/h6,8-12,15H,4-5,7H2,1-3H3/b14-12-.
What are the key properties of (5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one?
(5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one has a molecular weight of 286.37 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one is sourced from PubChem (CID 134946183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).