4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one

C15H22O3 — CID 139588523

IUPAC4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(C)=C/CO)C(C)(CO)CCC1=O
InChIInChI=1S/C15H22O3/c1-11(7-9-16)4-5-13-12(2)14(18)6-8-15(13,3)10-17/h4-5,7,16-17H,6,8-10H2,1-3H3/b5-4+,11-7+
InChIKeyCYQGJFWDGFHSAS-LUIVOBPISA-N
MW250.34 g/mol
LogP2.16
Rot. Bonds4

About 4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one

4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one (PubChem CID 139588523) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one
PubChem CID139588523
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(C)=C/CO)C(C)(CO)CCC1=O
InChIInChI=1S/C15H22O3/c1-11(7-9-16)4-5-13-12(2)14(18)6-8-15(13,3)10-17/h4-5,7,16-17H,6,8-10H2,1-3H3/b5-4+,11-7+
InChIKeyCYQGJFWDGFHSAS-LUIVOBPISA-N
XLogP2.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-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

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one (CID 139588523) is 4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C/CO)C(C)(CO)CCC1=O.
What is the InChIKey of 4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one?
The InChIKey is CYQGJFWDGFHSAS-LUIVOBPISA-N. The full InChI is InChI=1S/C15H22O3/c1-11(7-9-16)4-5-13-12(2)14(18)6-8-15(13,3)10-17/h4-5,7,16-17H,6,8-10H2,1-3H3/b5-4+,11-7+.
What are the key properties of 4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one?
4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 139588523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).