3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid

C9H12O2 — CID 123404809

IUPAC3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=CCC(C)C=C1C(=O)O
InChIInChI=1S/C9H12O2/c1-6-3-4-7(2)8(5-6)9(10)11/h4-6H,3H2,1-2H3,(H,10,11)
InChIKeyDPPBXHSCWIQFAI-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.98
Rot. Bonds1

About 3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid

3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 123404809) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID123404809
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1=CCC(C)C=C1C(=O)O
InChIInChI=1S/C9H12O2/c1-6-3-4-7(2)8(5-6)9(10)11/h4-6H,3H2,1-2H3,(H,10,11)
InChIKeyDPPBXHSCWIQFAI-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,6-dimethylcyclohexa-1,5-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 3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid (CID 123404809) is 3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid is CC1=CCC(C)C=C1C(=O)O.
What is the InChIKey of 3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is DPPBXHSCWIQFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-3-4-7(2)8(5-6)9(10)11/h4-6H,3H2,1-2H3,(H,10,11).
What are the key properties of 3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid?
3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 152.19 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 123404809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).