oxiran-2-ylmethyl 3-acetyloxypropanoate

C8H12O5 — CID 21339917

IUPACoxiran-2-ylmethyl 3-acetyloxypropanoate
SMILESCC(=O)OCCC(=O)OCC1CO1
InChIInChI=1S/C8H12O5/c1-6(9)11-3-2-8(10)13-5-7-4-12-7/h7H,2-5H2,1H3
InChIKeyVGIXDVCMWQAJKY-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.12
Rot. Bonds5

About oxiran-2-ylmethyl 3-acetyloxypropanoate

oxiran-2-ylmethyl 3-acetyloxypropanoate (PubChem CID 21339917) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-acetyloxypropanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 3-acetyloxypropanoate
PubChem CID21339917
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Nameoxiran-2-ylmethyl 3-acetyloxypropanoate
SMILESCC(=O)OCCC(=O)OCC1CO1
InChIInChI=1S/C8H12O5/c1-6(9)11-3-2-8(10)13-5-7-4-12-7/h7H,2-5H2,1H3
InChIKeyVGIXDVCMWQAJKY-UHFFFAOYSA-N
XLogP-0.12
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 3-acetyloxypropanoate?
The IUPAC name of oxiran-2-ylmethyl 3-acetyloxypropanoate (CID 21339917) is oxiran-2-ylmethyl 3-acetyloxypropanoate.
What is the SMILES notation for oxiran-2-ylmethyl 3-acetyloxypropanoate?
The canonical SMILES for oxiran-2-ylmethyl 3-acetyloxypropanoate is CC(=O)OCCC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 3-acetyloxypropanoate?
The InChIKey is VGIXDVCMWQAJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-6(9)11-3-2-8(10)13-5-7-4-12-7/h7H,2-5H2,1H3.
What are the key properties of oxiran-2-ylmethyl 3-acetyloxypropanoate?
oxiran-2-ylmethyl 3-acetyloxypropanoate has a molecular weight of 188.18 g/mol, XLogP of -0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 3-acetyloxypropanoate is sourced from PubChem (CID 21339917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).