5-methylhexane-1,3,5-tricarboxylic acid

C10H16O6 — CID 167346371

IUPAC5-methylhexane-1,3,5-tricarboxylic acid
SMILESCC(C)(CC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16O6/c1-10(2,9(15)16)5-6(8(13)14)3-4-7(11)12/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyXJXGIXMXLRSLGE-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.05
Rot. Bonds7

About 5-methylhexane-1,3,5-tricarboxylic acid

5-methylhexane-1,3,5-tricarboxylic acid (PubChem CID 167346371) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 5-methylhexane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name5-methylhexane-1,3,5-tricarboxylic acid
PubChem CID167346371
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name5-methylhexane-1,3,5-tricarboxylic acid
SMILESCC(C)(CC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16O6/c1-10(2,9(15)16)5-6(8(13)14)3-4-7(11)12/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyXJXGIXMXLRSLGE-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

octane-1,3,6,8-tetracarboxylic acid
CID 89155877
butanedioic acid;2-(hydroxymethyl)pentanedioic acid
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CID 134211777
2-heptylpentanedioic acid
CID 18353896
icosane-1,3,7-tricarboxylic acid
CID 141268495
5-ethyl-2,2-dimethylhexanedioic acid
CID 142768859
(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
CID 91799587
2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid
CID 11069608
(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid
CID 162074248
1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid
CID 170013158
2-(acetylsulfanylmethyl)pentanedioic acid
CID 57201524
3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid
CID 21388112

Frequently Asked Questions

What is the IUPAC name of 5-methylhexane-1,3,5-tricarboxylic acid?
The IUPAC name of 5-methylhexane-1,3,5-tricarboxylic acid (CID 167346371) is 5-methylhexane-1,3,5-tricarboxylic acid.
What is the SMILES notation for 5-methylhexane-1,3,5-tricarboxylic acid?
The canonical SMILES for 5-methylhexane-1,3,5-tricarboxylic acid is CC(C)(CC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 5-methylhexane-1,3,5-tricarboxylic acid?
The InChIKey is XJXGIXMXLRSLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-10(2,9(15)16)5-6(8(13)14)3-4-7(11)12/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 5-methylhexane-1,3,5-tricarboxylic acid?
5-methylhexane-1,3,5-tricarboxylic acid has a molecular weight of 232.23 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 167346371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).