hexane-1,2,5-tricarboxylic acid

C9H14O6 — CID 14251275

IUPAChexane-1,2,5-tricarboxylic acid
SMILESCC(CCC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-5(8(12)13)2-3-6(9(14)15)4-7(10)11/h5-6H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyGWCHPNKHMFKKIQ-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.66
Rot. Bonds7

About hexane-1,2,5-tricarboxylic acid

hexane-1,2,5-tricarboxylic acid (PubChem CID 14251275) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is hexane-1,2,5-tricarboxylic acid.

Molecular Properties

Compound Namehexane-1,2,5-tricarboxylic acid
PubChem CID14251275
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namehexane-1,2,5-tricarboxylic acid
SMILESCC(CCC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H14O6/c1-5(8(12)13)2-3-6(9(14)15)4-7(10)11/h5-6H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyGWCHPNKHMFKKIQ-UHFFFAOYSA-N
XLogP0.66
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-propylbutanedioic acid
CID 12648185
2-(5-methylhexyl)butanedioic acid
CID 174966499
2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid
CID 159000769
(2R)-2-(4-methyl-3-oxopentyl)butanedioic acid
CID 88992958
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
octane-1,2,5,6-tetracarboxylic acid
CID 22439322
2-methylpentanedioic acid;3-methylpentanedioic acid
CID 159942344
2-(2-methylsulfanylethyl)butanedioic acid
CID 91591111
2-(3,3-dimethylbutyl)butanedioic acid
CID 87993022
2-(2-methoxyethyl)butanedioic acid
CID 13255587
(2S)-2-ethylbutanedioic acid
CID 6997245

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,5-tricarboxylic acid?
The IUPAC name of hexane-1,2,5-tricarboxylic acid (CID 14251275) is hexane-1,2,5-tricarboxylic acid.
What is the SMILES notation for hexane-1,2,5-tricarboxylic acid?
The canonical SMILES for hexane-1,2,5-tricarboxylic acid is CC(CCC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of hexane-1,2,5-tricarboxylic acid?
The InChIKey is GWCHPNKHMFKKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-5(8(12)13)2-3-6(9(14)15)4-7(10)11/h5-6H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of hexane-1,2,5-tricarboxylic acid?
hexane-1,2,5-tricarboxylic acid has a molecular weight of 218.20 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,5-tricarboxylic acid is sourced from PubChem (CID 14251275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).