1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one

C20H28O4 — CID 157098442

IUPAC1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC=CC1(C)O.CCC(=O)C1C=CC=CC1(C)O
InChIInChI=1S/2C10H14O2/c2*1-3-9(11)8-6-4-5-7-10(8,2)12/h2*4-8,12H,3H2,1-2H3
InChIKeyAFMDSIZBICYVQK-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.92
Rot. Bonds4

About 1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one

1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one (PubChem CID 157098442) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
PubChem CID157098442
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC=CC1(C)O.CCC(=O)C1C=CC=CC1(C)O
InChIInChI=1S/2C10H14O2/c2*1-3-9(11)8-6-4-5-7-10(8,2)12/h2*4-8,12H,3H2,1-2H3
InChIKeyAFMDSIZBICYVQK-UHFFFAOYSA-N
XLogP2.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-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

Related Compounds

6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 149363120
(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 154355270
(1R,2R)-1-methylcyclohexa-3,5-diene-1,2-diol
CID 11622337
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70067342
1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
CID 172555879
6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride
CID 19367926
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
2-chloro-1-[(1R)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanone
CID 97303738
1-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22292283
1-(6,6-diethoxycyclohexa-2,4-dien-1-yl)-2-hydroxyiminoethanone
CID 151326714
bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone
CID 175300526
6-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylic acid
CID 69362107

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one?
The IUPAC name of 1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one (CID 157098442) is 1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one is CCC(=O)C1C=CC=CC1(C)O.CCC(=O)C1C=CC=CC1(C)O.
What is the InChIKey of 1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one?
The InChIKey is AFMDSIZBICYVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14O2/c2*1-3-9(11)8-6-4-5-7-10(8,2)12/h2*4-8,12H,3H2,1-2H3.
What are the key properties of 1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one?
1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one has a molecular weight of 332.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one is sourced from PubChem (CID 157098442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).