(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one

C14H21NO — CID 142823447

IUPAC(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one
SMILESC=C/N=C(C)/C(C)=C(C)/C(=C\C)C(=O)CC
InChIInChI=1S/C14H21NO/c1-7-13(14(16)8-2)11(5)10(4)12(6)15-9-3/h7,9H,3,8H2,1-2,4-6H3/b11-10+,13-7+,15-12+
InChIKeyNBMVUIWTVTZDIJ-AGBPECGBSA-N
MW219.33 g/mol
LogP3.85
Rot. Bonds5

About (E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one

(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one (PubChem CID 142823447) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one.

Molecular Properties

Compound Name(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one
PubChem CID142823447
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one
SMILESC=C/N=C(C)/C(C)=C(C)/C(=C\C)C(=O)CC
InChIInChI=1S/C14H21NO/c1-7-13(14(16)8-2)11(5)10(4)12(6)15-9-3/h7,9H,3,8H2,1-2,4-6H3/b11-10+,13-7+,15-12+
InChIKeyNBMVUIWTVTZDIJ-AGBPECGBSA-N
XLogP3.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 87785025
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CID 88904062

Frequently Asked Questions

What is the IUPAC name of (E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one?
The IUPAC name of (E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one (CID 142823447) is (E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one.
What is the SMILES notation for (E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one?
The canonical SMILES for (E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one is C=C/N=C(C)/C(C)=C(C)/C(=C\C)C(=O)CC.
What is the InChIKey of (E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one?
The InChIKey is NBMVUIWTVTZDIJ-AGBPECGBSA-N. The full InChI is InChI=1S/C14H21NO/c1-7-13(14(16)8-2)11(5)10(4)12(6)15-9-3/h7,9H,3,8H2,1-2,4-6H3/b11-10+,13-7+,15-12+.
What are the key properties of (E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one?
(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one has a molecular weight of 219.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one is sourced from PubChem (CID 142823447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).