4-methylcyclohexene-1,2,3-tricarboxylic acid

C10H12O6 — CID 22608859

IUPAC4-methylcyclohexene-1,2,3-tricarboxylic acid
SMILESCC1CCC(C(=O)O)=C(C(=O)O)C1C(=O)O
InChIInChI=1S/C10H12O6/c1-4-2-3-5(8(11)12)7(10(15)16)6(4)9(13)14/h4,6H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyCJGMXHLCFZGLSU-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.58
Rot. Bonds3

About 4-methylcyclohexene-1,2,3-tricarboxylic acid

4-methylcyclohexene-1,2,3-tricarboxylic acid (PubChem CID 22608859) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 4-methylcyclohexene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-methylcyclohexene-1,2,3-tricarboxylic acid
PubChem CID22608859
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name4-methylcyclohexene-1,2,3-tricarboxylic acid
SMILESCC1CCC(C(=O)O)=C(C(=O)O)C1C(=O)O
InChIInChI=1S/C10H12O6/c1-4-2-3-5(8(11)12)7(10(15)16)6(4)9(13)14/h4,6H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyCJGMXHLCFZGLSU-UHFFFAOYSA-N
XLogP0.58
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohexene-1,2,3-tricarboxylic acid?
The IUPAC name of 4-methylcyclohexene-1,2,3-tricarboxylic acid (CID 22608859) is 4-methylcyclohexene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-methylcyclohexene-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-methylcyclohexene-1,2,3-tricarboxylic acid is CC1CCC(C(=O)O)=C(C(=O)O)C1C(=O)O.
What is the InChIKey of 4-methylcyclohexene-1,2,3-tricarboxylic acid?
The InChIKey is CJGMXHLCFZGLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-4-2-3-5(8(11)12)7(10(15)16)6(4)9(13)14/h4,6H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 4-methylcyclohexene-1,2,3-tricarboxylic acid?
4-methylcyclohexene-1,2,3-tricarboxylic acid has a molecular weight of 228.20 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohexene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 22608859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).