[3-(hydroxymethyl)oxiran-2-yl] butanoate

C7H12O4 — CID 174810344

IUPAC[3-(hydroxymethyl)oxiran-2-yl] butanoate
SMILESCCCC(=O)OC1OC1CO
InChIInChI=1S/C7H12O4/c1-2-3-6(9)11-7-5(4-8)10-7/h5,7-8H,2-4H2,1H3
InChIKeyOIESUXBENYFXNY-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.05
Rot. Bonds4

About [3-(hydroxymethyl)oxiran-2-yl] butanoate

[3-(hydroxymethyl)oxiran-2-yl] butanoate (PubChem CID 174810344) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is [3-(hydroxymethyl)oxiran-2-yl] butanoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)oxiran-2-yl] butanoate
PubChem CID174810344
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name[3-(hydroxymethyl)oxiran-2-yl] butanoate
SMILESCCCC(=O)OC1OC1CO
InChIInChI=1S/C7H12O4/c1-2-3-6(9)11-7-5(4-8)10-7/h5,7-8H,2-4H2,1H3
InChIKeyOIESUXBENYFXNY-UHFFFAOYSA-N
XLogP0.05
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-(hydroxymethyl)oxiran-2-yl] butanoate 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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] butanoate
CID 163064487
[(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate
CID 67370595
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-methoxy-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 101185180
[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 165379544
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxybutanoate
CID 91004756
[(2R,3R,4S,5R,6S)-4,5,6-tri(butanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] butanoate
CID 51349599
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)oxiran-2-yl] butanoate?
The IUPAC name of [3-(hydroxymethyl)oxiran-2-yl] butanoate (CID 174810344) is [3-(hydroxymethyl)oxiran-2-yl] butanoate.
What is the SMILES notation for [3-(hydroxymethyl)oxiran-2-yl] butanoate?
The canonical SMILES for [3-(hydroxymethyl)oxiran-2-yl] butanoate is CCCC(=O)OC1OC1CO.
What is the InChIKey of [3-(hydroxymethyl)oxiran-2-yl] butanoate?
The InChIKey is OIESUXBENYFXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-2-3-6(9)11-7-5(4-8)10-7/h5,7-8H,2-4H2,1H3.
What are the key properties of [3-(hydroxymethyl)oxiran-2-yl] butanoate?
[3-(hydroxymethyl)oxiran-2-yl] butanoate has a molecular weight of 160.17 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)oxiran-2-yl] butanoate is sourced from PubChem (CID 174810344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).