1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H14O5 — CID 174811983

IUPAC1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(C(=O)O)C(=O)C1CC1
InChIInChI=1S/C13H14O5/c1-7-9(11(15)16)3-2-6-13(7,12(17)18)10(14)8-4-5-8/h2-3,6-8H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyOQYVBZAMLKJIRR-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.25
Rot. Bonds4

About 1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174811983) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174811983
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(C(=O)O)C(=O)C1CC1
InChIInChI=1S/C13H14O5/c1-7-9(11(15)16)3-2-6-13(7,12(17)18)10(14)8-4-5-8/h2-3,6-8H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyOQYVBZAMLKJIRR-UHFFFAOYSA-N
XLogP1.25
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(cyclopropanecarbonyl)-2-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 1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174811983) is 1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1C(C(=O)O)=CC=CC1(C(=O)O)C(=O)C1CC1.
What is the InChIKey of 1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is OQYVBZAMLKJIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-7-9(11(15)16)3-2-6-13(7,12(17)18)10(14)8-4-5-8/h2-3,6-8H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropanecarbonyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174811983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).