(3E)-6-ethenyl-3-ethylideneoxan-2-one

C9H12O2 — CID 6367447

IUPAC(3E)-6-ethenyl-3-ethylideneoxan-2-one
SMILESC=CC1CC/C(=C\C)C(=O)O1
InChIInChI=1S/C9H12O2/c1-3-7-5-6-8(4-2)11-9(7)10/h3-4,8H,2,5-6H2,1H3/b7-3+
InChIKeyYXJPKSNUBWXRRV-XVNBXDOJSA-N
MW152.19 g/mol
LogP1.82
Rot. Bonds1

About (3E)-6-ethenyl-3-ethylideneoxan-2-one

(3E)-6-ethenyl-3-ethylideneoxan-2-one (PubChem CID 6367447) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3E)-6-ethenyl-3-ethylideneoxan-2-one.

Molecular Properties

Compound Name(3E)-6-ethenyl-3-ethylideneoxan-2-one
PubChem CID6367447
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3E)-6-ethenyl-3-ethylideneoxan-2-one
SMILESC=CC1CC/C(=C\C)C(=O)O1
InChIInChI=1S/C9H12O2/c1-3-7-5-6-8(4-2)11-9(7)10/h3-4,8H,2,5-6H2,1H3/b7-3+
InChIKeyYXJPKSNUBWXRRV-XVNBXDOJSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-ethenyl-3-ethylideneoxan-2-one?
The IUPAC name of (3E)-6-ethenyl-3-ethylideneoxan-2-one (CID 6367447) is (3E)-6-ethenyl-3-ethylideneoxan-2-one.
What is the SMILES notation for (3E)-6-ethenyl-3-ethylideneoxan-2-one?
The canonical SMILES for (3E)-6-ethenyl-3-ethylideneoxan-2-one is C=CC1CC/C(=C\C)C(=O)O1.
What is the InChIKey of (3E)-6-ethenyl-3-ethylideneoxan-2-one?
The InChIKey is YXJPKSNUBWXRRV-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-7-5-6-8(4-2)11-9(7)10/h3-4,8H,2,5-6H2,1H3/b7-3+.
What are the key properties of (3E)-6-ethenyl-3-ethylideneoxan-2-one?
(3E)-6-ethenyl-3-ethylideneoxan-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-ethenyl-3-ethylideneoxan-2-one is sourced from PubChem (CID 6367447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).