4-hydroxybutyl 2,3-dihydroxypropanoate

C7H14O5 — CID 141224989

IUPAC4-hydroxybutyl 2,3-dihydroxypropanoate
SMILESO=C(OCCCCO)C(O)CO
InChIInChI=1S/C7H14O5/c8-3-1-2-4-12-7(11)6(10)5-9/h6,8-10H,1-5H2
InChIKeyQCRJMKYMGHTXHD-UHFFFAOYSA-N
MW178.18 g/mol
LogP-1.34
Rot. Bonds6

About 4-hydroxybutyl 2,3-dihydroxypropanoate

4-hydroxybutyl 2,3-dihydroxypropanoate (PubChem CID 141224989) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is 4-hydroxybutyl 2,3-dihydroxypropanoate.

Molecular Properties

Compound Name4-hydroxybutyl 2,3-dihydroxypropanoate
PubChem CID141224989
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name4-hydroxybutyl 2,3-dihydroxypropanoate
SMILESO=C(OCCCCO)C(O)CO
InChIInChI=1S/C7H14O5/c8-3-1-2-4-12-7(11)6(10)5-9/h6,8-10H,1-5H2
InChIKeyQCRJMKYMGHTXHD-UHFFFAOYSA-N
XLogP-1.34
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-hydroxybutyl 2,3-dihydroxypropanoate 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

tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
bis(5-hydroxypentyl) carbonate
CID 54559104
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate
CID 166679999
5-hydroxypentyl (2R)-2-amino-3-methylbutanoate
CID 87078511
9-hydroxynonyl propanoate
CID 90020173
6-hydroxyhexanoic acid;6-hydroxyhexyl 2-hydroxypropanoate
CID 18471853

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 2,3-dihydroxypropanoate?
The IUPAC name of 4-hydroxybutyl 2,3-dihydroxypropanoate (CID 141224989) is 4-hydroxybutyl 2,3-dihydroxypropanoate.
What is the SMILES notation for 4-hydroxybutyl 2,3-dihydroxypropanoate?
The canonical SMILES for 4-hydroxybutyl 2,3-dihydroxypropanoate is O=C(OCCCCO)C(O)CO.
What is the InChIKey of 4-hydroxybutyl 2,3-dihydroxypropanoate?
The InChIKey is QCRJMKYMGHTXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c8-3-1-2-4-12-7(11)6(10)5-9/h6,8-10H,1-5H2.
What are the key properties of 4-hydroxybutyl 2,3-dihydroxypropanoate?
4-hydroxybutyl 2,3-dihydroxypropanoate has a molecular weight of 178.18 g/mol, XLogP of -1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 2,3-dihydroxypropanoate is sourced from PubChem (CID 141224989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).