1-methylpropane-1,1,3-tricarboxylic acid

C7H10O6 — CID 3451460

IUPAC1-methylpropane-1,1,3-tricarboxylic acid
SMILESCC(CCC(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C7H10O6/c1-7(5(10)11,6(12)13)3-2-4(8)9/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyDCZHLSUPIRYYMN-UHFFFAOYSA-N
MW190.15 g/mol
LogP0.03
Rot. Bonds5

About 1-methylpropane-1,1,3-tricarboxylic acid

1-methylpropane-1,1,3-tricarboxylic acid (PubChem CID 3451460) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is 1-methylpropane-1,1,3-tricarboxylic acid.

Molecular Properties

Compound Name1-methylpropane-1,1,3-tricarboxylic acid
PubChem CID3451460
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name1-methylpropane-1,1,3-tricarboxylic acid
SMILESCC(CCC(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C7H10O6/c1-7(5(10)11,6(12)13)3-2-4(8)9/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyDCZHLSUPIRYYMN-UHFFFAOYSA-N
XLogP0.03
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 50.03
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

(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
2-methyl-2-(3-oxopentyl)propanedioic acid
CID 87350263
4-amino-4-methylpentanoic acid
CID 158438218
2-methyl-2-(2-sulfanylethyl)propanedioic acid
CID 87653761
2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid
CID 87518319
4,4-dimethylhexanoic acid
CID 12563914
2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium
CID 19357259
5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 129074963
2-(4-hydroxybutyl)-2-methylpropanedioic acid
CID 11788743
2-acetyl-2-hydroxypentanedioic acid
CID 88870171
4,5-dihydroxy-4-methylpentanoic acid
CID 55303456
4-methyl-4-propylheptanoic acid
CID 155199633

Frequently Asked Questions

What is the IUPAC name of 1-methylpropane-1,1,3-tricarboxylic acid?
The IUPAC name of 1-methylpropane-1,1,3-tricarboxylic acid (CID 3451460) is 1-methylpropane-1,1,3-tricarboxylic acid.
What is the SMILES notation for 1-methylpropane-1,1,3-tricarboxylic acid?
The canonical SMILES for 1-methylpropane-1,1,3-tricarboxylic acid is CC(CCC(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 1-methylpropane-1,1,3-tricarboxylic acid?
The InChIKey is DCZHLSUPIRYYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6/c1-7(5(10)11,6(12)13)3-2-4(8)9/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 1-methylpropane-1,1,3-tricarboxylic acid?
1-methylpropane-1,1,3-tricarboxylic acid has a molecular weight of 190.15 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpropane-1,1,3-tricarboxylic acid is sourced from PubChem (CID 3451460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).