6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid

C11H14O3 — CID 149363120

IUPAC6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC(=O)C1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C11H14O3/c1-3-9(12)11(2)7-5-4-6-8(11)10(13)14/h4-8H,3H2,1-2H3,(H,13,14)
InChIKeyYIHJWOOZJHJHPZ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.80
Rot. Bonds3

About 6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid

6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 149363120) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID149363120
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC(=O)C1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C11H14O3/c1-3-9(12)11(2)7-5-4-6-8(11)10(13)14/h4-8H,3H2,1-2H3,(H,13,14)
InChIKeyYIHJWOOZJHJHPZ-UHFFFAOYSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid 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

1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 157098442
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70067342
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
6-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylic acid
CID 69362107
6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 141402416
1-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22292283
1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 67747019
6-methyl-6-(1,1,2-trifluoroethylsulfanyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70068567
6-ethyl-6-(4-oxohexoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 171905909
6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70376711
1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174570094
1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 150625648

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid (CID 149363120) is 6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid is CCC(=O)C1(C)C=CC=CC1C(=O)O.
What is the InChIKey of 6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YIHJWOOZJHJHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-9(12)11(2)7-5-4-6-8(11)10(13)14/h4-8H,3H2,1-2H3,(H,13,14).
What are the key properties of 6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid?
6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 149363120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).