1-hydroxypentane-1,2,4-tricarboxylic acid

C8H12O7 — CID 159403665

IUPAC1-hydroxypentane-1,2,4-tricarboxylic acid
SMILESCC(CC(C(=O)O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C8H12O7/c1-3(6(10)11)2-4(7(12)13)5(9)8(14)15/h3-5,9H,2H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyRUAPAQVEGQCCMI-UHFFFAOYSA-N
MW220.18 g/mol
LogP-0.76
Rot. Bonds6

About 1-hydroxypentane-1,2,4-tricarboxylic acid

1-hydroxypentane-1,2,4-tricarboxylic acid (PubChem CID 159403665) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is 1-hydroxypentane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name1-hydroxypentane-1,2,4-tricarboxylic acid
PubChem CID159403665
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name1-hydroxypentane-1,2,4-tricarboxylic acid
SMILESCC(CC(C(=O)O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C8H12O7/c1-3(6(10)11)2-4(7(12)13)5(9)8(14)15/h3-5,9H,2H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyRUAPAQVEGQCCMI-UHFFFAOYSA-N
XLogP-0.76
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-methylpentanoic acid
CID 22105024
(2S,3R)-2-hydroxy-5-methyl-3-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]hexanoic acid
CID 10805367
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159
methane;(2S)-2-methylbutanoic acid
CID 159302978
ethane;2-methylbutanoic acid
CID 87621166
iron;2-methylbutanoic acid
CID 175205801
CID 88513173
CID 88513173
bis(2-methylbutanoic acid);nickel
CID 170549792
potassium (2R)-2-(difluoromethyl)-5-hydroxy-4-methyl-5-oxopentanoate
CID 175724797
(2S)-5-amino-4-iodo-2-methyl-5-oxopentanoic acid
CID 163867560
5-hydroxy-2,4-dimethylheptanoic acid
CID 59763149
1-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 141140377

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypentane-1,2,4-tricarboxylic acid?
The IUPAC name of 1-hydroxypentane-1,2,4-tricarboxylic acid (CID 159403665) is 1-hydroxypentane-1,2,4-tricarboxylic acid.
What is the SMILES notation for 1-hydroxypentane-1,2,4-tricarboxylic acid?
The canonical SMILES for 1-hydroxypentane-1,2,4-tricarboxylic acid is CC(CC(C(=O)O)C(O)C(=O)O)C(=O)O.
What is the InChIKey of 1-hydroxypentane-1,2,4-tricarboxylic acid?
The InChIKey is RUAPAQVEGQCCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7/c1-3(6(10)11)2-4(7(12)13)5(9)8(14)15/h3-5,9H,2H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 1-hydroxypentane-1,2,4-tricarboxylic acid?
1-hydroxypentane-1,2,4-tricarboxylic acid has a molecular weight of 220.18 g/mol, XLogP of -0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypentane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 159403665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).