6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C9H10O4 — CID 151206802

IUPAC6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC=C(C(=O)O)CC1C(=O)O
InChIInChI=1S/C9H10O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-3,7H,4H2,1H3,(H,10,11)(H,12,13)
InChIKeyNJLCPAOCPPAFGY-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.05
Rot. Bonds2

About 6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 151206802) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID151206802
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC=C(C(=O)O)CC1C(=O)O
InChIInChI=1S/C9H10O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-3,7H,4H2,1H3,(H,10,11)(H,12,13)
InChIKeyNJLCPAOCPPAFGY-UHFFFAOYSA-N
XLogP1.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-methylcyclohexa-3,5-diene-1,3-dicarboxylic 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 6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 151206802) is 6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=CC=C(C(=O)O)CC1C(=O)O.
What is the InChIKey of 6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is NJLCPAOCPPAFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-3,7H,4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151206802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).