2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate

C9H16O10 — CID 174576056

IUPAC2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate
SMILESO=C(CCCO)OCO.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C5H10O4.C4H6O6/c6-3-1-2-5(8)9-4-7;5-1(3(7)8)2(6)4(9)10/h6-7H,1-4H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNDFKZDLOKJTOBE-UHFFFAOYSA-N
MW284.22 g/mol
LogP-2.87
Rot. Bonds7

About 2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate

2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate (PubChem CID 174576056) has the molecular formula C9H16O10 and a molecular weight of 284.22 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate
PubChem CID174576056
Molecular FormulaC9H16O10
Molecular Weight284.22 g/mol
Exact Mass284.07
IUPAC Name2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate
SMILESO=C(CCCO)OCO.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C5H10O4.C4H6O6/c6-3-1-2-5(8)9-4-7;5-1(3(7)8)2(6)4(9)10/h6-7H,1-4H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNDFKZDLOKJTOBE-UHFFFAOYSA-N
XLogP-2.87
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.22
LogP ≤ 5-2.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate 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

bis(hydroxymethyl) pentanedioate
CID 56975769
bis(hydroxymethyl) hexanedioate
CID 22892542
butan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162268367
acetic acid;ethyl 4-hydroxybutanoate
CID 173148850
6-(hydroxymethoxy)-6-oxohexanoic acid;1,3,5-triazine-2,4,6-triamine
CID 174906007
bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate
CID 158003076
hydroxymethyl tetratriacontanoate
CID 141312892
prop-2-enyl 4-hydroxybutanoate
CID 11367059
hydroxymethyl nonanoate
CID 118275970
4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc
CID 174484523
[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate
CID 162985486
octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride
CID 173234889

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate (CID 174576056) is 2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate is O=C(CCCO)OCO.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate?
The InChIKey is NDFKZDLOKJTOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4.C4H6O6/c6-3-1-2-5(8)9-4-7;5-1(3(7)8)2(6)4(9)10/h6-7H,1-4H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate?
2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate has a molecular weight of 284.22 g/mol, XLogP of -2.87, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate is sourced from PubChem (CID 174576056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).