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

C10H16O6 — CID 175281734

IUPAC3-methylhexane-1,2,4-tricarboxylic acid
SMILESCCC(C(=O)O)C(C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H16O6/c1-3-6(9(13)14)5(2)7(10(15)16)4-8(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyUKCWWLKIJQARPH-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.91
Rot. Bonds7

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

3-methylhexane-1,2,4-tricarboxylic acid (PubChem CID 175281734) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 3-methylhexane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name3-methylhexane-1,2,4-tricarboxylic acid
PubChem CID175281734
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name3-methylhexane-1,2,4-tricarboxylic acid
SMILESCCC(C(=O)O)C(C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H16O6/c1-3-6(9(13)14)5(2)7(10(15)16)4-8(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyUKCWWLKIJQARPH-UHFFFAOYSA-N
XLogP0.91
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-ethyl-3-hydroxypentanedioic acid
CID 87322226
2-(1,2-dihydroxypropyl)butanedioic acid
CID 123477214
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
octane-1,2,5,6-tetracarboxylic acid
CID 22439322
butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide)
CID 173380507
(2S,3R)-2-ethyl-3-hydroxy-4-methylpentanoic acid
CID 94427029
butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
CID 159640307
2-(1-trimethoxysilylpropyl)butanedioic acid
CID 140710851
(2S)-2-ethylbutanedioic acid
CID 6997245
2,3-diethyl-4-oxopentanoic acid
CID 20649735
2-ethyl-3-(3-methylbutyl)butanedioic acid
CID 174966498
2-ethyl-3-methoxybutanoic acid
CID 54291806

Frequently Asked Questions

What is the IUPAC name of 3-methylhexane-1,2,4-tricarboxylic acid?
The IUPAC name of 3-methylhexane-1,2,4-tricarboxylic acid (CID 175281734) is 3-methylhexane-1,2,4-tricarboxylic acid.
What is the SMILES notation for 3-methylhexane-1,2,4-tricarboxylic acid?
The canonical SMILES for 3-methylhexane-1,2,4-tricarboxylic acid is CCC(C(=O)O)C(C)C(CC(=O)O)C(=O)O.
What is the InChIKey of 3-methylhexane-1,2,4-tricarboxylic acid?
The InChIKey is UKCWWLKIJQARPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-3-6(9(13)14)5(2)7(10(15)16)4-8(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 3-methylhexane-1,2,4-tricarboxylic acid?
3-methylhexane-1,2,4-tricarboxylic acid has a molecular weight of 232.23 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 175281734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).