hydroxymethyl 3,4-dihydroxybutanoate

C5H10O5 — CID 174572544

IUPAChydroxymethyl 3,4-dihydroxybutanoate
SMILESO=C(CC(O)CO)OCO
InChIInChI=1S/C5H10O5/c6-2-4(8)1-5(9)10-3-7/h4,6-8H,1-3H2
InChIKeyUMWGYQAXVLIQTK-UHFFFAOYSA-N
MW150.13 g/mol
LogP-1.78
Rot. Bonds4

About hydroxymethyl 3,4-dihydroxybutanoate

hydroxymethyl 3,4-dihydroxybutanoate (PubChem CID 174572544) has the molecular formula C5H10O5 and a molecular weight of 150.13 g/mol. Its IUPAC name is hydroxymethyl 3,4-dihydroxybutanoate.

Molecular Properties

Compound Namehydroxymethyl 3,4-dihydroxybutanoate
PubChem CID174572544
Molecular FormulaC5H10O5
Molecular Weight150.13 g/mol
Exact Mass150.05
IUPAC Namehydroxymethyl 3,4-dihydroxybutanoate
SMILESO=C(CC(O)CO)OCO
InChIInChI=1S/C5H10O5/c6-2-4(8)1-5(9)10-3-7/h4,6-8H,1-3H2
InChIKeyUMWGYQAXVLIQTK-UHFFFAOYSA-N
XLogP-1.78
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl (3R)-4-(2,3-dihydroxypropoxy)-3-hydroxybutanoate
CID 175521399
CID 158648791
CID 158648791
3-amino-5,6-dihydroxy-2-methylhex-2-enamide
CID 175280437
hydroxymethyl 3-(hydroxymethyl)pent-4-enoate
CID 175239677
propane-1,2,3-triol;urea;hydrate
CID 174420698
[(2S)-2,3-dihydroxypropyl] carbamate
CID 141178909
bis(hydroxymethyl) pentanedioate
CID 56975769
bis(hydroxymethyl) hexanedioate
CID 22892542
bis(2,3-dihydroxypropyl) icosanedioate
CID 14631093
3-(2,3-dihydroxypropoxy)-3-oxopropanoic acid
CID 54010507
3,4-dihydroxy-N,N-dimethylbutanamide
CID 21025486
3,4-dihydroxybutanoic acid;formic acid
CID 90280644

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 3,4-dihydroxybutanoate?
The IUPAC name of hydroxymethyl 3,4-dihydroxybutanoate (CID 174572544) is hydroxymethyl 3,4-dihydroxybutanoate.
What is the SMILES notation for hydroxymethyl 3,4-dihydroxybutanoate?
The canonical SMILES for hydroxymethyl 3,4-dihydroxybutanoate is O=C(CC(O)CO)OCO.
What is the InChIKey of hydroxymethyl 3,4-dihydroxybutanoate?
The InChIKey is UMWGYQAXVLIQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5/c6-2-4(8)1-5(9)10-3-7/h4,6-8H,1-3H2.
What are the key properties of hydroxymethyl 3,4-dihydroxybutanoate?
hydroxymethyl 3,4-dihydroxybutanoate has a molecular weight of 150.13 g/mol, XLogP of -1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 3,4-dihydroxybutanoate is sourced from PubChem (CID 174572544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).