5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one

C13H20O2 — CID 167021459

IUPAC5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one
SMILESCCCC(CC)C1=CC(C)=CC(=O)C1O
InChIInChI=1S/C13H20O2/c1-4-6-10(5-2)11-7-9(3)8-12(14)13(11)15/h7-8,10,13,15H,4-6H2,1-3H3
InChIKeyJGEGBEQRVDXWNR-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.63
Rot. Bonds4

About 5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one

5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one (PubChem CID 167021459) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one
PubChem CID167021459
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one
SMILESCCCC(CC)C1=CC(C)=CC(=O)C1O
InChIInChI=1S/C13H20O2/c1-4-6-10(5-2)11-7-9(3)8-12(14)13(11)15/h7-8,10,13,15H,4-6H2,1-3H3
InChIKeyJGEGBEQRVDXWNR-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-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 5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one (CID 167021459) is 5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one is CCCC(CC)C1=CC(C)=CC(=O)C1O.
What is the InChIKey of 5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one?
The InChIKey is JGEGBEQRVDXWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-6-10(5-2)11-7-9(3)8-12(14)13(11)15/h7-8,10,13,15H,4-6H2,1-3H3.
What are the key properties of 5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one?
5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexan-3-yl-6-hydroxy-3-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 167021459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).