carboxy 2,3-dihydroxybutanoate

C5H8O6 — CID 168863417

IUPACcarboxy 2,3-dihydroxybutanoate
SMILESCC(O)C(O)C(=O)OC(=O)O
InChIInChI=1S/C5H8O6/c1-2(6)3(7)4(8)11-5(9)10/h2-3,6-7H,1H3,(H,9,10)
InChIKeyPTLFQLVFENURJO-UHFFFAOYSA-N
MW164.11 g/mol
LogP-1.05
Rot. Bonds2

About carboxy 2,3-dihydroxybutanoate

carboxy 2,3-dihydroxybutanoate (PubChem CID 168863417) has the molecular formula C5H8O6 and a molecular weight of 164.11 g/mol. Its IUPAC name is carboxy 2,3-dihydroxybutanoate.

Molecular Properties

Compound Namecarboxy 2,3-dihydroxybutanoate
PubChem CID168863417
Molecular FormulaC5H8O6
Molecular Weight164.11 g/mol
Exact Mass164.03
IUPAC Namecarboxy 2,3-dihydroxybutanoate
SMILESCC(O)C(O)C(=O)OC(=O)O
InChIInChI=1S/C5H8O6/c1-2(6)3(7)4(8)11-5(9)10/h2-3,6-7H,1H3,(H,9,10)
InChIKeyPTLFQLVFENURJO-UHFFFAOYSA-N
XLogP-1.05
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.11
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

calcium;carboxy 2-hydroxypropanoate;hydride
CID 174466571
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
1-O-carboxy 3-O-methyl 2-hydroxypropanedioate
CID 88788844
2,3-dihydroxy-4-(2-hydroxypropanoyloxy)-4-oxobutanoic acid
CID 88640812
2,3-dihydroxybutanoic acid;methane;yttrium
CID 159544972
(2S,3S,4S)-2,4-dihydroxy-3-methylpentanoic acid
CID 155797991
(2S,3S)-2,4-dihydroxy-3-methylpentanoic acid
CID 139665341
(2R,3S)-2,4-dihydroxy-3-methylpentanoic acid
CID 139665346
4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate
CID 174347069
carbamic acid;ethane-1,1-diol
CID 175516501
(2R)-2-amino-4-hydroxy-3-methylpentanoic acid
CID 89103200
(2S,3S)-2-amino-4-hydroxy-3-methylpentanoic acid
CID 55283948

Frequently Asked Questions

What is the IUPAC name of carboxy 2,3-dihydroxybutanoate?
The IUPAC name of carboxy 2,3-dihydroxybutanoate (CID 168863417) is carboxy 2,3-dihydroxybutanoate.
What is the SMILES notation for carboxy 2,3-dihydroxybutanoate?
The canonical SMILES for carboxy 2,3-dihydroxybutanoate is CC(O)C(O)C(=O)OC(=O)O.
What is the InChIKey of carboxy 2,3-dihydroxybutanoate?
The InChIKey is PTLFQLVFENURJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6/c1-2(6)3(7)4(8)11-5(9)10/h2-3,6-7H,1H3,(H,9,10).
What are the key properties of carboxy 2,3-dihydroxybutanoate?
carboxy 2,3-dihydroxybutanoate has a molecular weight of 164.11 g/mol, XLogP of -1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 2,3-dihydroxybutanoate is sourced from PubChem (CID 168863417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).