2-(1,2-dihydroxypropyl)butanedioic acid

C7H12O6 — CID 123477214

IUPAC2-(1,2-dihydroxypropyl)butanedioic acid
SMILESCC(O)C(O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O6/c1-3(8)6(11)4(7(12)13)2-5(9)10/h3-4,6,8,11H,2H2,1H3,(H,9,10)(H,12,13)
InChIKeyGJPAHGDXALCCPU-UHFFFAOYSA-N
MW192.17 g/mol
LogP-1.10
Rot. Bonds5

About 2-(1,2-dihydroxypropyl)butanedioic acid

2-(1,2-dihydroxypropyl)butanedioic acid (PubChem CID 123477214) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-(1,2-dihydroxypropyl)butanedioic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxypropyl)butanedioic acid
PubChem CID123477214
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name2-(1,2-dihydroxypropyl)butanedioic acid
SMILESCC(O)C(O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O6/c1-3(8)6(11)4(7(12)13)2-5(9)10/h3-4,6,8,11H,2H2,1H3,(H,9,10)(H,12,13)
InChIKeyGJPAHGDXALCCPU-UHFFFAOYSA-N
XLogP-1.10
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
1-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 141140377
3-methylhexane-1,2,4-tricarboxylic acid
CID 175281734
4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid
CID 91358739
2-(dimethoxymethyl)butanedioic acid
CID 139917524
(3S)-2-ethyl-3-hydroxypentanedioic acid
CID 87322226
2-(1,2-dihydroxypropyl)propanedioic acid
CID 21198499
CID 90459779
CID 90459779
1-fluoropropane-1,2,3-tricarboxylic acid
CID 71324460
4-aminobutane-1,2,3-tricarboxylic acid
CID 88712271
(1S)-1-aminopropane-1,2,3-tricarboxylic acid
CID 20605454
1-phosphanylpropane-1,2,3-tricarboxylic acid
CID 57174577

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxypropyl)butanedioic acid?
The IUPAC name of 2-(1,2-dihydroxypropyl)butanedioic acid (CID 123477214) is 2-(1,2-dihydroxypropyl)butanedioic acid.
What is the SMILES notation for 2-(1,2-dihydroxypropyl)butanedioic acid?
The canonical SMILES for 2-(1,2-dihydroxypropyl)butanedioic acid is CC(O)C(O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1,2-dihydroxypropyl)butanedioic acid?
The InChIKey is GJPAHGDXALCCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6/c1-3(8)6(11)4(7(12)13)2-5(9)10/h3-4,6,8,11H,2H2,1H3,(H,9,10)(H,12,13).
What are the key properties of 2-(1,2-dihydroxypropyl)butanedioic acid?
2-(1,2-dihydroxypropyl)butanedioic acid has a molecular weight of 192.17 g/mol, XLogP of -1.10, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxypropyl)butanedioic acid is sourced from PubChem (CID 123477214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).