2-(1,2-dihydroxypropyl)propanedioic acid

C6H10O6 — CID 21198499

IUPAC2-(1,2-dihydroxypropyl)propanedioic acid
SMILESCC(O)C(O)C(C(=O)O)C(=O)O
InChIInChI=1S/C6H10O6/c1-2(7)4(8)3(5(9)10)6(11)12/h2-4,7-8H,1H3,(H,9,10)(H,11,12)
InChIKeySBQRYMGLABMVAQ-UHFFFAOYSA-N
MW178.14 g/mol
LogP-1.49
Rot. Bonds4

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

2-(1,2-dihydroxypropyl)propanedioic acid (PubChem CID 21198499) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is 2-(1,2-dihydroxypropyl)propanedioic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxypropyl)propanedioic acid
PubChem CID21198499
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name2-(1,2-dihydroxypropyl)propanedioic acid
SMILESCC(O)C(O)C(C(=O)O)C(=O)O
InChIInChI=1S/C6H10O6/c1-2(7)4(8)3(5(9)10)6(11)12/h2-4,7-8H,1H3,(H,9,10)(H,11,12)
InChIKeySBQRYMGLABMVAQ-UHFFFAOYSA-N
XLogP-1.49
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-1.49
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

(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanoic acid
CID 5459874
2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid
CID 87479326
(4S)-4-hydroxy-2,3-dimethylpentanoic acid
CID 146599798
(2S,3R)-2-amino-3-hydroxybutanoic acid
CID 158974218
2-hydroxypropanoic acid
CID 87075455
(2S,3S)-2-amino-3-hydroxybutanoic acid;hydrochloride
CID 122360052
2-amino-3-hydroxybutanoic acid;selane
CID 174980406
(2S,3S,4S,5R)-hexane-2,3,4,5-tetrol
CID 92527383
2-(1,2-dihydroxypropyl)butanedioic acid
CID 123477214
CID 131877347
CID 131877347
pentaheptacontacalcium;(2-hydroxypropanoic acid)
CID 173046474
bis(2-hydroxypropanoic acid);titanium
CID 173417954

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxypropyl)propanedioic acid?
The IUPAC name of 2-(1,2-dihydroxypropyl)propanedioic acid (CID 21198499) is 2-(1,2-dihydroxypropyl)propanedioic acid.
What is the SMILES notation for 2-(1,2-dihydroxypropyl)propanedioic acid?
The canonical SMILES for 2-(1,2-dihydroxypropyl)propanedioic acid is CC(O)C(O)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(1,2-dihydroxypropyl)propanedioic acid?
The InChIKey is SBQRYMGLABMVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O6/c1-2(7)4(8)3(5(9)10)6(11)12/h2-4,7-8H,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(1,2-dihydroxypropyl)propanedioic acid?
2-(1,2-dihydroxypropyl)propanedioic acid has a molecular weight of 178.14 g/mol, XLogP of -1.49, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxypropyl)propanedioic acid is sourced from PubChem (CID 21198499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).