[3-(hydroxymethyl)oxiran-2-yl]methyl propanoate

C7H12O4 — CID 131856203

IUPAC[3-(hydroxymethyl)oxiran-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OC1CO
InChIInChI=1S/C7H12O4/c1-2-7(9)10-4-6-5(3-8)11-6/h5-6,8H,2-4H2,1H3
InChIKeyUPAKJXPWWPNPMO-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.30
Rot. Bonds4

About [3-(hydroxymethyl)oxiran-2-yl]methyl propanoate

[3-(hydroxymethyl)oxiran-2-yl]methyl propanoate (PubChem CID 131856203) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is [3-(hydroxymethyl)oxiran-2-yl]methyl propanoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)oxiran-2-yl]methyl propanoate
PubChem CID131856203
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name[3-(hydroxymethyl)oxiran-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OC1CO
InChIInChI=1S/C7H12O4/c1-2-7(9)10-4-6-5(3-8)11-6/h5-6,8H,2-4H2,1H3
InChIKeyUPAKJXPWWPNPMO-UHFFFAOYSA-N
XLogP-0.30
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 ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate
CID 44538333
[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl acetate
CID 11062516
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 160564439
[3-(5-methylhexyl)oxiran-2-yl]methyl propanoate
CID 14102163
[(2S,4R,5S)-5-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]methyl acetate
CID 11095401
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 58422930
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate
CID 66694118
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl 2-methylpropanoate
CID 44538748
CID 162112972
CID 162112972
[3-(hydroxymethyl)oxiran-2-yl] butanoate
CID 174810344
[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
CID 89194716
[(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate
CID 59906311

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)oxiran-2-yl]methyl propanoate?
The IUPAC name of [3-(hydroxymethyl)oxiran-2-yl]methyl propanoate (CID 131856203) is [3-(hydroxymethyl)oxiran-2-yl]methyl propanoate.
What is the SMILES notation for [3-(hydroxymethyl)oxiran-2-yl]methyl propanoate?
The canonical SMILES for [3-(hydroxymethyl)oxiran-2-yl]methyl propanoate is CCC(=O)OCC1OC1CO.
What is the InChIKey of [3-(hydroxymethyl)oxiran-2-yl]methyl propanoate?
The InChIKey is UPAKJXPWWPNPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-2-7(9)10-4-6-5(3-8)11-6/h5-6,8H,2-4H2,1H3.
What are the key properties of [3-(hydroxymethyl)oxiran-2-yl]methyl propanoate?
[3-(hydroxymethyl)oxiran-2-yl]methyl propanoate has a molecular weight of 160.17 g/mol, XLogP of -0.30, 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]methyl propanoate is sourced from PubChem (CID 131856203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).