4-hydroxybutane-1,1,3-tricarboxylic acid

C7H10O7 — CID 123239997

IUPAC4-hydroxybutane-1,1,3-tricarboxylic acid
SMILESO=C(O)C(CO)CC(C(=O)O)C(=O)O
InChIInChI=1S/C7H10O7/c8-2-3(5(9)10)1-4(6(11)12)7(13)14/h3-4,8H,1-2H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyVHXOLOVEABAFBO-UHFFFAOYSA-N
MW206.15 g/mol
LogP-1.14
Rot. Bonds6

About 4-hydroxybutane-1,1,3-tricarboxylic acid

4-hydroxybutane-1,1,3-tricarboxylic acid (PubChem CID 123239997) has the molecular formula C7H10O7 and a molecular weight of 206.15 g/mol. Its IUPAC name is 4-hydroxybutane-1,1,3-tricarboxylic acid.

Molecular Properties

Compound Name4-hydroxybutane-1,1,3-tricarboxylic acid
PubChem CID123239997
Molecular FormulaC7H10O7
Molecular Weight206.15 g/mol
Exact Mass206.04
IUPAC Name4-hydroxybutane-1,1,3-tricarboxylic acid
SMILESO=C(O)C(CO)CC(C(=O)O)C(=O)O
InChIInChI=1S/C7H10O7/c8-2-3(5(9)10)1-4(6(11)12)7(13)14/h3-4,8H,1-2H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyVHXOLOVEABAFBO-UHFFFAOYSA-N
XLogP-1.14
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 ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(hydroxymethyl)hexanoic acid
CID 123629502
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
(2R)-2-(aminomethyl)-3-hydroxypropanoic acid
CID 46936524
5-oxopentane-1,1,3-tricarboxylic acid
CID 158569860
butanedioic acid;2-(hydroxymethyl)pentanedioic acid
CID 87135805
2-(hydroxymethyl)-3-(thietan-3-yl)propanoic acid
CID 83816635
2-(hydroxymethyl)-4-oxohexanoic acid
CID 86044458
19-hydroxy-2-(hydroxymethyl)nonadecanoic acid
CID 89413827
ethane;2-ethylbutanoic acid
CID 142229949
3-hydroxypropane-1,1,3-tricarboxylic acid
CID 150529276
2-(cyclobutylmethyl)-3-hydroxypropanoic acid
CID 130150360
4,5-dihydroxy-2-(2-oxopropyl)pentanoic acid
CID 174575032

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutane-1,1,3-tricarboxylic acid?
The IUPAC name of 4-hydroxybutane-1,1,3-tricarboxylic acid (CID 123239997) is 4-hydroxybutane-1,1,3-tricarboxylic acid.
What is the SMILES notation for 4-hydroxybutane-1,1,3-tricarboxylic acid?
The canonical SMILES for 4-hydroxybutane-1,1,3-tricarboxylic acid is O=C(O)C(CO)CC(C(=O)O)C(=O)O.
What is the InChIKey of 4-hydroxybutane-1,1,3-tricarboxylic acid?
The InChIKey is VHXOLOVEABAFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7/c8-2-3(5(9)10)1-4(6(11)12)7(13)14/h3-4,8H,1-2H2,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 4-hydroxybutane-1,1,3-tricarboxylic acid?
4-hydroxybutane-1,1,3-tricarboxylic acid has a molecular weight of 206.15 g/mol, XLogP of -1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutane-1,1,3-tricarboxylic acid is sourced from PubChem (CID 123239997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).