2-(2,3-dihydroxypropyl)butanedioic acid

C7H12O6 — CID 22991078

IUPAC2-(2,3-dihydroxypropyl)butanedioic acid
SMILESO=C(O)CC(CC(O)CO)C(=O)O
InChIInChI=1S/C7H12O6/c8-3-5(9)1-4(7(12)13)2-6(10)11/h4-5,8-9H,1-3H2,(H,10,11)(H,12,13)
InChIKeySCHFRJMVXTWWAS-UHFFFAOYSA-N
MW192.17 g/mol
LogP-1.09
Rot. Bonds6

About 2-(2,3-dihydroxypropyl)butanedioic acid

2-(2,3-dihydroxypropyl)butanedioic acid (PubChem CID 22991078) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)butanedioic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)butanedioic acid
PubChem CID22991078
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name2-(2,3-dihydroxypropyl)butanedioic acid
SMILESO=C(O)CC(CC(O)CO)C(=O)O
InChIInChI=1S/C7H12O6/c8-3-5(9)1-4(7(12)13)2-6(10)11/h4-5,8-9H,1-3H2,(H,10,11)(H,12,13)
InChIKeySCHFRJMVXTWWAS-UHFFFAOYSA-N
XLogP-1.09
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)butanedioic acid?
The IUPAC name of 2-(2,3-dihydroxypropyl)butanedioic acid (CID 22991078) is 2-(2,3-dihydroxypropyl)butanedioic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)butanedioic acid?
The canonical SMILES for 2-(2,3-dihydroxypropyl)butanedioic acid is O=C(O)CC(CC(O)CO)C(=O)O.
What is the InChIKey of 2-(2,3-dihydroxypropyl)butanedioic acid?
The InChIKey is SCHFRJMVXTWWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6/c8-3-5(9)1-4(7(12)13)2-6(10)11/h4-5,8-9H,1-3H2,(H,10,11)(H,12,13).
What are the key properties of 2-(2,3-dihydroxypropyl)butanedioic acid?
2-(2,3-dihydroxypropyl)butanedioic acid has a molecular weight of 192.17 g/mol, XLogP of -1.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)butanedioic acid is sourced from PubChem (CID 22991078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).