2-hydroxy-3-propylbutanedioic acid

C7H12O5 — CID 4632710

IUPAC2-hydroxy-3-propylbutanedioic acid
SMILESCCCC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyLOLHYFQEDPGSHZ-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.07
Rot. Bonds5

About 2-hydroxy-3-propylbutanedioic acid

2-hydroxy-3-propylbutanedioic acid (PubChem CID 4632710) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-hydroxy-3-propylbutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-3-propylbutanedioic acid
PubChem CID4632710
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name2-hydroxy-3-propylbutanedioic acid
SMILESCCCC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyLOLHYFQEDPGSHZ-UHFFFAOYSA-N
XLogP-0.07
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-hydroxy-3-propylbutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isocitric Acid
CID 1198
(+)-D-threo-Isocitric acid
CID 5318532
3-Isopropylmalate
CID 5462261
Isopropyl Citrate
CID 61986
3-Isopropylmalic Acid
CID 36
Homoisocitrate
CID 5460287
(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid
CID 439238
L-threo-isocitric acid
CID 440409
D-erythro-Isocitric acid
CID 447805
2-Ethyl-3-hydroxybutanedioic acid
CID 439619
3-(3'-Methylthio)propylmalate
CID 44237292
3-(3'-Methylthio)propylmalic acid
CID 44237293

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-propylbutanedioic acid?
The IUPAC name of 2-hydroxy-3-propylbutanedioic acid (CID 4632710) is 2-hydroxy-3-propylbutanedioic acid.
What is the SMILES notation for 2-hydroxy-3-propylbutanedioic acid?
The canonical SMILES for 2-hydroxy-3-propylbutanedioic acid is CCCC(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-propylbutanedioic acid?
The InChIKey is LOLHYFQEDPGSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-hydroxy-3-propylbutanedioic acid?
2-hydroxy-3-propylbutanedioic acid has a molecular weight of 176.17 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-propylbutanedioic acid is sourced from PubChem (CID 4632710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).