5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid

C24H30O3 — CID 72509008

IUPAC5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(C=CC1=CC(C)(C)COc2ccc(C3CCCCC3)cc21)=CC(=O)O
InChIInChI=1S/C24H30O3/c1-17(13-23(25)26)9-10-20-15-24(2,3)16-27-22-12-11-19(14-21(20)22)18-7-5-4-6-8-18/h9-15,18H,4-8,16H2,1-3H3,(H,25,26)
InChIKeyDNPVJAFUHGBEKW-UHFFFAOYSA-N
MW366.50 g/mol
LogP6.12
Rot. Bonds4

About 5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid

5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 72509008) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID72509008
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(C=CC1=CC(C)(C)COc2ccc(C3CCCCC3)cc21)=CC(=O)O
InChIInChI=1S/C24H30O3/c1-17(13-23(25)26)9-10-20-15-24(2,3)16-27-22-12-11-19(14-21(20)22)18-7-5-4-6-8-18/h9-15,18H,4-8,16H2,1-3H3,(H,25,26)
InChIKeyDNPVJAFUHGBEKW-UHFFFAOYSA-N
XLogP6.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid (CID 72509008) is 5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid is CC(C=CC1=CC(C)(C)COc2ccc(C3CCCCC3)cc21)=CC(=O)O.
What is the InChIKey of 5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is DNPVJAFUHGBEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-17(13-23(25)26)9-10-20-15-24(2,3)16-27-22-12-11-19(14-21(20)22)18-7-5-4-6-8-18/h9-15,18H,4-8,16H2,1-3H3,(H,25,26).
What are the key properties of 5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 366.50 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 72509008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).