3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one

C10H14O3 — CID 171617311

IUPAC3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one
SMILESC=CCC1(CC2CO2)CCOC1=O
InChIInChI=1S/C10H14O3/c1-2-3-10(6-8-7-13-8)4-5-12-9(10)11/h2,8H,1,3-7H2
InChIKeyXQPJMSHZWYNERS-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.28
Rot. Bonds4

About 3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one

3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one (PubChem CID 171617311) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one
PubChem CID171617311
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one
SMILESC=CCC1(CC2CO2)CCOC1=O
InChIInChI=1S/C10H14O3/c1-2-3-10(6-8-7-13-8)4-5-12-9(10)11/h2,8H,1,3-7H2
InChIKeyXQPJMSHZWYNERS-UHFFFAOYSA-N
XLogP1.28
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one?
The IUPAC name of 3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one (CID 171617311) is 3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one.
What is the SMILES notation for 3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one?
The canonical SMILES for 3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one is C=CCC1(CC2CO2)CCOC1=O.
What is the InChIKey of 3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one?
The InChIKey is XQPJMSHZWYNERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-3-10(6-8-7-13-8)4-5-12-9(10)11/h2,8H,1,3-7H2.
What are the key properties of 3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one?
3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-ylmethyl)-3-prop-2-enyloxolan-2-one is sourced from PubChem (CID 171617311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).