2-benzylidene-1-cyclohexylbutane-1,3-dione

C17H20O2 — CID 134963614

IUPAC2-benzylidene-1-cyclohexylbutane-1,3-dione
SMILESCC(=O)C(=Cc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C17H20O2/c1-13(18)16(12-14-8-4-2-5-9-14)17(19)15-10-6-3-7-11-15/h2,4-5,8-9,12,15H,3,6-7,10-11H2,1H3
InChIKeyXJXMTOORQDOIOQ-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.81
Rot. Bonds4

About 2-benzylidene-1-cyclohexylbutane-1,3-dione

2-benzylidene-1-cyclohexylbutane-1,3-dione (PubChem CID 134963614) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-benzylidene-1-cyclohexylbutane-1,3-dione.

Molecular Properties

Compound Name2-benzylidene-1-cyclohexylbutane-1,3-dione
PubChem CID134963614
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name2-benzylidene-1-cyclohexylbutane-1,3-dione
SMILESCC(=O)C(=Cc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C17H20O2/c1-13(18)16(12-14-8-4-2-5-9-14)17(19)15-10-6-3-7-11-15/h2,4-5,8-9,12,15H,3,6-7,10-11H2,1H3
InChIKeyXJXMTOORQDOIOQ-UHFFFAOYSA-N
XLogP3.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-benzylidene-1-cyclohexylbutane-1,3-dione 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

2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid
CID 144576861
(Z)-2-cyclohexyl-3-phenylprop-2-enoic acid
CID 15445735
2-cyclohexyl-3-phenylprop-2-enal
CID 85353011
(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
CID 102207031
(2E)-2-benzylidene-1-naphthalen-2-ylbutane-1,3-dione
CID 70818111
(Z)-1-cyclopentyl-N,N-dimethyl-2-phenylethenamine
CID 134993841
[(E)-3-cyclopentyl-2-methyl-3-oxoprop-1-enyl]-phenyliodanium
CID 14196223
tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)
CID 175947090
ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate
CID 69244672
(2Z)-2-benzylidene-N,N-diethyl-3-oxobutanamide
CID 2185858
N-benzyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]cyclopentanecarboxamide
CID 42697729
2-acetamido-N-cycloheptyl-3-phenylprop-2-enamide
CID 3677645

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-1-cyclohexylbutane-1,3-dione?
The IUPAC name of 2-benzylidene-1-cyclohexylbutane-1,3-dione (CID 134963614) is 2-benzylidene-1-cyclohexylbutane-1,3-dione.
What is the SMILES notation for 2-benzylidene-1-cyclohexylbutane-1,3-dione?
The canonical SMILES for 2-benzylidene-1-cyclohexylbutane-1,3-dione is CC(=O)C(=Cc1ccccc1)C(=O)C1CCCCC1.
What is the InChIKey of 2-benzylidene-1-cyclohexylbutane-1,3-dione?
The InChIKey is XJXMTOORQDOIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-13(18)16(12-14-8-4-2-5-9-14)17(19)15-10-6-3-7-11-15/h2,4-5,8-9,12,15H,3,6-7,10-11H2,1H3.
What are the key properties of 2-benzylidene-1-cyclohexylbutane-1,3-dione?
2-benzylidene-1-cyclohexylbutane-1,3-dione has a molecular weight of 256.35 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-1-cyclohexylbutane-1,3-dione is sourced from PubChem (CID 134963614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).