(3E)-3-ethylideneoxolan-2-one

C6H8O2 — CID 642784

IUPAC(3E)-3-ethylideneoxolan-2-one
SMILESC/C=C1\CCOC1=O
InChIInChI=1S/C6H8O2/c1-2-5-3-4-8-6(5)7/h2H,3-4H2,1H3/b5-2+
InChIKeyIDXLALZVWZGIDG-GORDUTHDSA-N
MW112.13 g/mol
LogP0.88
Rot. Bonds

About (3E)-3-ethylideneoxolan-2-one

(3E)-3-ethylideneoxolan-2-one (PubChem CID 642784) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (3E)-3-ethylideneoxolan-2-one.

Molecular Properties

Compound Name(3E)-3-ethylideneoxolan-2-one
PubChem CID642784
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(3E)-3-ethylideneoxolan-2-one
SMILESC/C=C1\CCOC1=O
InChIInChI=1S/C6H8O2/c1-2-5-3-4-8-6(5)7/h2H,3-4H2,1H3/b5-2+
InChIKeyIDXLALZVWZGIDG-GORDUTHDSA-N
XLogP0.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylideneoxolan-2-one?
The IUPAC name of (3E)-3-ethylideneoxolan-2-one (CID 642784) is (3E)-3-ethylideneoxolan-2-one.
What is the SMILES notation for (3E)-3-ethylideneoxolan-2-one?
The canonical SMILES for (3E)-3-ethylideneoxolan-2-one is C/C=C1\CCOC1=O.
What is the InChIKey of (3E)-3-ethylideneoxolan-2-one?
The InChIKey is IDXLALZVWZGIDG-GORDUTHDSA-N. The full InChI is InChI=1S/C6H8O2/c1-2-5-3-4-8-6(5)7/h2H,3-4H2,1H3/b5-2+.
What are the key properties of (3E)-3-ethylideneoxolan-2-one?
(3E)-3-ethylideneoxolan-2-one has a molecular weight of 112.13 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylideneoxolan-2-one is sourced from PubChem (CID 642784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).