(4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one

C11H18O2 — CID 134895517

IUPAC(4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one
SMILESC=C(OCC)C(=O)/C(=C/CC)CC
InChIInChI=1S/C11H18O2/c1-5-8-10(6-2)11(12)9(4)13-7-3/h8H,4-7H2,1-3H3/b10-8+
InChIKeyGNZRJBZPLJLHFA-CSKARUKUSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds6

About (4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one

(4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one (PubChem CID 134895517) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one
PubChem CID134895517
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one
SMILESC=C(OCC)C(=O)/C(=C/CC)CC
InChIInChI=1S/C11H18O2/c1-5-8-10(6-2)11(12)9(4)13-7-3/h8H,4-7H2,1-3H3/b10-8+
InChIKeyGNZRJBZPLJLHFA-CSKARUKUSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one?
The IUPAC name of (4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one (CID 134895517) is (4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one.
What is the SMILES notation for (4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one?
The canonical SMILES for (4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one is C=C(OCC)C(=O)/C(=C/CC)CC.
What is the InChIKey of (4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one?
The InChIKey is GNZRJBZPLJLHFA-CSKARUKUSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-8-10(6-2)11(12)9(4)13-7-3/h8H,4-7H2,1-3H3/b10-8+.
What are the key properties of (4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one?
(4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-ethoxy-4-ethylhepta-1,4-dien-3-one is sourced from PubChem (CID 134895517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).