2-hydroxybutane-1,2,3-tricarboxylic acid

C14H20O14 — CID 160778826

IUPAC2-hydroxybutane-1,2,3-tricarboxylic acid
SMILESCC(C(=O)O)C(O)(CC(=O)O)C(=O)O.CC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C7H10O7/c2*1-3(5(10)11)7(14,6(12)13)2-4(8)9/h2*3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeySAHNBLYCPRGETQ-UHFFFAOYSA-N
MW412.30 g/mol
LogP-2.01
Rot. Bonds10

About 2-hydroxybutane-1,2,3-tricarboxylic acid

2-hydroxybutane-1,2,3-tricarboxylic acid (PubChem CID 160778826) has the molecular formula C14H20O14 and a molecular weight of 412.30 g/mol. Its IUPAC name is 2-hydroxybutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxybutane-1,2,3-tricarboxylic acid
PubChem CID160778826
Molecular FormulaC14H20O14
Molecular Weight412.30 g/mol
Exact Mass412.09
IUPAC Name2-hydroxybutane-1,2,3-tricarboxylic acid
SMILESCC(C(=O)O)C(O)(CC(=O)O)C(=O)O.CC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C7H10O7/c2*1-3(5(10)11)7(14,6(12)13)2-4(8)9/h2*3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeySAHNBLYCPRGETQ-UHFFFAOYSA-N
XLogP-2.01
TPSA264.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.30
LogP ≤ 5-2.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

dipotassium;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
CID 173084487
1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 56606822
2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid
CID 175499703
2-aminoacetic acid;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;zinc
CID 87634826
1-carboxyoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87350226
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173155699
azane;2,5-dihydroxypentane-1,2,3-tricarboxylic acid;N,N-dimethylmethanamine
CID 174729893
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
(2R)-2-hydroxy-2,3-dimethylbutanedioic acid
CID 87312032
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 174452959
potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173088581
4-hexadecyl-2-hydroxyicosane-1,2,3-tricarboxylic acid
CID 88540843

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxybutane-1,2,3-tricarboxylic acid (CID 160778826) is 2-hydroxybutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxybutane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxybutane-1,2,3-tricarboxylic acid is CC(C(=O)O)C(O)(CC(=O)O)C(=O)O.CC(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxybutane-1,2,3-tricarboxylic acid?
The InChIKey is SAHNBLYCPRGETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H10O7/c2*1-3(5(10)11)7(14,6(12)13)2-4(8)9/h2*3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 2-hydroxybutane-1,2,3-tricarboxylic acid?
2-hydroxybutane-1,2,3-tricarboxylic acid has a molecular weight of 412.30 g/mol, XLogP of -2.01, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 160778826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).