(4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one

C13H22O2 — CID 134879313

IUPAC(4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one
SMILESC=C(OCC)C(=O)/C(=C/C(C)(C)C)CC
InChIInChI=1S/C13H22O2/c1-7-11(9-13(4,5)6)12(14)10(3)15-8-2/h9H,3,7-8H2,1-2,4-6H3/b11-9+
InChIKeyPYFUJBQXTQOFGV-PKNBQFBNSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds5

About (4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one

(4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one (PubChem CID 134879313) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one
PubChem CID134879313
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one
SMILESC=C(OCC)C(=O)/C(=C/C(C)(C)C)CC
InChIInChI=1S/C13H22O2/c1-7-11(9-13(4,5)6)12(14)10(3)15-8-2/h9H,3,7-8H2,1-2,4-6H3/b11-9+
InChIKeyPYFUJBQXTQOFGV-PKNBQFBNSA-N
XLogP3.49
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 ≤ 53.49
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'}

Analyze (4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one?
The IUPAC name of (4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one (CID 134879313) is (4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one.
What is the SMILES notation for (4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one?
The canonical SMILES for (4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one is C=C(OCC)C(=O)/C(=C/C(C)(C)C)CC.
What is the InChIKey of (4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one?
The InChIKey is PYFUJBQXTQOFGV-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H22O2/c1-7-11(9-13(4,5)6)12(14)10(3)15-8-2/h9H,3,7-8H2,1-2,4-6H3/b11-9+.
What are the key properties of (4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one?
(4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one has a molecular weight of 210.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one is sourced from PubChem (CID 134879313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).