4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid

C9H14O7 — CID 91358739

IUPAC4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid
SMILESCC(C(=O)O)C(CC(O)CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O7/c1-4(8(13)14)6(9(15)16)2-5(10)3-7(11)12/h4-6,10H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyGBUQCKQVTNVEBJ-UHFFFAOYSA-N
MW234.20 g/mol
LogP-0.37
Rot. Bonds7

About 4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid

4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid (PubChem CID 91358739) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is 4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid
PubChem CID91358739
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid
SMILESCC(C(=O)O)C(CC(O)CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O7/c1-4(8(13)14)6(9(15)16)2-5(10)3-7(11)12/h4-6,10H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyGBUQCKQVTNVEBJ-UHFFFAOYSA-N
XLogP-0.37
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-dihydroxypropyl)butanedioic acid
CID 123477214
dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid
CID 162420625
(3S)-3-hydroxy-4-methoxybutanoic acid
CID 124506936
3-hydroxypentanoic acid;methanol
CID 174973747
(2R)-2-ethyl-5-hydroxyheptanedioic acid
CID 59616410
(3R)-6-borono-3-hydroxyheptanoic acid
CID 172578906
2-(2,2-dimethylpropyl)-3-methylbutanedioic acid;pentadecakis(yttrium)
CID 161214648
(3S)-3-hydroxy-4-(propan-2-ylamino)butanoic acid
CID 134164837
(3S)-2-ethyl-3-hydroxypentanedioic acid
CID 87322226
6-(2,2-dimethylpropanoylamino)-3,5-dihydroxyhexanoic acid
CID 123706395
3-butoxycarbonyl-2-methylpentanedioic acid
CID 101279056
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid?
The IUPAC name of 4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid (CID 91358739) is 4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid.
What is the SMILES notation for 4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid?
The canonical SMILES for 4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid is CC(C(=O)O)C(CC(O)CC(=O)O)C(=O)O.
What is the InChIKey of 4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid?
The InChIKey is GBUQCKQVTNVEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O7/c1-4(8(13)14)6(9(15)16)2-5(10)3-7(11)12/h4-6,10H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid?
4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid has a molecular weight of 234.20 g/mol, XLogP of -0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid is sourced from PubChem (CID 91358739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).