2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid

C9H12O2 — CID 14110033

IUPAC2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=CC(C)=C(C(=O)O)CC1
InChIInChI=1S/C9H12O2/c1-6-3-4-8(9(10)11)7(2)5-6/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyRJIPRQMBMSQNJP-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.13
Rot. Bonds1

About 2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid

2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 14110033) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID14110033
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=CC(C)=C(C(=O)O)CC1
InChIInChI=1S/C9H12O2/c1-6-3-4-8(9(10)11)7(2)5-6/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyRJIPRQMBMSQNJP-UHFFFAOYSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2,4-dimethylcyclohexa-1,3-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

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid (CID 14110033) is 2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid is CC1=CC(C)=C(C(=O)O)CC1.
What is the InChIKey of 2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is RJIPRQMBMSQNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-3-4-8(9(10)11)7(2)5-6/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 152.19 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 14110033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).