3-ethenylideneoxan-2-one

C7H8O2 — CID 53235610

IUPAC3-ethenylideneoxan-2-one
SMILESC=C=C1CCCOC1=O
InChIInChI=1S/C7H8O2/c1-2-6-4-3-5-9-7(6)8/h1,3-5H2
InChIKeyLNKHGHZUAAHZLZ-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.03
Rot. Bonds

About 3-ethenylideneoxan-2-one

3-ethenylideneoxan-2-one (PubChem CID 53235610) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-ethenylideneoxan-2-one.

Molecular Properties

Compound Name3-ethenylideneoxan-2-one
PubChem CID53235610
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3-ethenylideneoxan-2-one
SMILESC=C=C1CCCOC1=O
InChIInChI=1S/C7H8O2/c1-2-6-4-3-5-9-7(6)8/h1,3-5H2
InChIKeyLNKHGHZUAAHZLZ-UHFFFAOYSA-N
XLogP1.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.03
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 3-ethenylideneoxan-2-one?
The IUPAC name of 3-ethenylideneoxan-2-one (CID 53235610) is 3-ethenylideneoxan-2-one.
What is the SMILES notation for 3-ethenylideneoxan-2-one?
The canonical SMILES for 3-ethenylideneoxan-2-one is C=C=C1CCCOC1=O.
What is the InChIKey of 3-ethenylideneoxan-2-one?
The InChIKey is LNKHGHZUAAHZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-2-6-4-3-5-9-7(6)8/h1,3-5H2.
What are the key properties of 3-ethenylideneoxan-2-one?
3-ethenylideneoxan-2-one has a molecular weight of 124.14 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylideneoxan-2-one is sourced from PubChem (CID 53235610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).