1-hydroxybutane-1,2,4-tricarboxylic acid

C7H10O7 — CID 5119182

IUPAC1-hydroxybutane-1,2,4-tricarboxylic acid
SMILESO=C(O)CCC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)
InChIKeyOEJZZCGRGVFWHK-UHFFFAOYSA-N
MW206.15 g/mol
LogP-1.00
Rot. Bonds6

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

1-hydroxybutane-1,2,4-tricarboxylic acid (PubChem CID 5119182) has the molecular formula C7H10O7 and a molecular weight of 206.15 g/mol. Its IUPAC name is 1-hydroxybutane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name1-hydroxybutane-1,2,4-tricarboxylic acid
PubChem CID5119182
Molecular FormulaC7H10O7
Molecular Weight206.15 g/mol
Exact Mass206.04
IUPAC Name1-hydroxybutane-1,2,4-tricarboxylic acid
SMILESO=C(O)CCC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)
InChIKeyOEJZZCGRGVFWHK-UHFFFAOYSA-N
XLogP-1.00
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutane-1,2,4-tricarboxylic acid?
The IUPAC name of 1-hydroxybutane-1,2,4-tricarboxylic acid (CID 5119182) is 1-hydroxybutane-1,2,4-tricarboxylic acid.
What is the SMILES notation for 1-hydroxybutane-1,2,4-tricarboxylic acid?
The canonical SMILES for 1-hydroxybutane-1,2,4-tricarboxylic acid is O=C(O)CCC(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 1-hydroxybutane-1,2,4-tricarboxylic acid?
The InChIKey is OEJZZCGRGVFWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14).
What are the key properties of 1-hydroxybutane-1,2,4-tricarboxylic acid?
1-hydroxybutane-1,2,4-tricarboxylic acid has a molecular weight of 206.15 g/mol, XLogP of -1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 5119182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).