5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid

C15H24O4 — CID 78384795

IUPAC5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid
SMILESCC(C=CC1(O)C(C)(C)CCCC1(C)O)=CC(=O)O
InChIInChI=1S/C15H24O4/c1-11(10-12(16)17)6-9-15(19)13(2,3)7-5-8-14(15,4)18/h6,9-10,18-19H,5,7-8H2,1-4H3,(H,16,17)
InChIKeyJJYFOQHXDGGLPW-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.27
Rot. Bonds3

About 5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid

5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid (PubChem CID 78384795) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid
PubChem CID78384795
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid
SMILESCC(C=CC1(O)C(C)(C)CCCC1(C)O)=CC(=O)O
InChIInChI=1S/C15H24O4/c1-11(10-12(16)17)6-9-15(19)13(2,3)7-5-8-14(15,4)18/h6,9-10,18-19H,5,7-8H2,1-4H3,(H,16,17)
InChIKeyJJYFOQHXDGGLPW-UHFFFAOYSA-N
XLogP2.27
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-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-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid (CID 78384795) is 5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid is CC(C=CC1(O)C(C)(C)CCCC1(C)O)=CC(=O)O.
What is the InChIKey of 5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is JJYFOQHXDGGLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-11(10-12(16)17)6-9-15(19)13(2,3)7-5-8-14(15,4)18/h6,9-10,18-19H,5,7-8H2,1-4H3,(H,16,17).
What are the key properties of 5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid?
5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 268.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 78384795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).