2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid

C10H10O6 — CID 151386105

IUPAC2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(C(=O)O)C(=O)O
InChIInChI=1S/C10H10O6/c1-5-6(7(11)12)3-2-4-10(5,8(13)14)9(15)16/h2-5H,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyOTKZTYBTUZLPLN-UHFFFAOYSA-N
MW226.18 g/mol
LogP0.36
Rot. Bonds3

About 2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid

2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid (PubChem CID 151386105) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid.

Molecular Properties

Compound Name2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
PubChem CID151386105
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(C(=O)O)C(=O)O
InChIInChI=1S/C10H10O6/c1-5-6(7(11)12)3-2-4-10(5,8(13)14)9(15)16/h2-5H,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyOTKZTYBTUZLPLN-UHFFFAOYSA-N
XLogP0.36
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174332346
2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161217397
1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 172682763
1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 160734961
2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one
CID 159143196
2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158246523
1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine
CID 159083638
5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid
CID 141270377
2,6-dimethyl-1-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 88637716
1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene
CID 174847198
1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174724307
2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158639436

Frequently Asked Questions

What is the IUPAC name of 2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
The IUPAC name of 2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid (CID 151386105) is 2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid.
What is the SMILES notation for 2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
The canonical SMILES for 2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid is CC1C(C(=O)O)=CC=CC1(C(=O)O)C(=O)O.
What is the InChIKey of 2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
The InChIKey is OTKZTYBTUZLPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c1-5-6(7(11)12)3-2-4-10(5,8(13)14)9(15)16/h2-5H,1H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid has a molecular weight of 226.18 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid is sourced from PubChem (CID 151386105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).