ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one

C13H22O2 — CID 143829780

IUPACethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one
SMILESC=C/C=C(OCC)\C(=C/C)C(C)=O.CC
InChIInChI=1S/C11H16O2.C2H6/c1-5-8-11(13-7-3)10(6-2)9(4)12;1-2/h5-6,8H,1,7H2,2-4H3;1-2H3/b10-6-,11-8+;
InChIKeyIRMLLWFKRPFPDV-KWHCWSKKSA-N
MW210.32 g/mol
LogP3.65
Rot. Bonds5

About ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one

ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one (PubChem CID 143829780) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one.

Molecular Properties

Compound Nameethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one
PubChem CID143829780
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one
SMILESC=C/C=C(OCC)\C(=C/C)C(C)=O.CC
InChIInChI=1S/C11H16O2.C2H6/c1-5-8-11(13-7-3)10(6-2)9(4)12;1-2/h5-6,8H,1,7H2,2-4H3;1-2H3/b10-6-,11-8+;
InChIKeyIRMLLWFKRPFPDV-KWHCWSKKSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one?
The IUPAC name of ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one (CID 143829780) is ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one.
What is the SMILES notation for ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one?
The canonical SMILES for ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one is C=C/C=C(OCC)\C(=C/C)C(C)=O.CC.
What is the InChIKey of ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one?
The InChIKey is IRMLLWFKRPFPDV-KWHCWSKKSA-N. The full InChI is InChI=1S/C11H16O2.C2H6/c1-5-8-11(13-7-3)10(6-2)9(4)12;1-2/h5-6,8H,1,7H2,2-4H3;1-2H3/b10-6-,11-8+;.
What are the key properties of ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one?
ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one is sourced from PubChem (CID 143829780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).