(4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one

C17H22N2O — CID 123249957

IUPAC(4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one
SMILESC=CC=CC(C)=C/C=N/CC/N=C/CC(=O)/C=C\C=C
InChIInChI=1S/C17H22N2O/c1-4-6-8-16(3)10-12-18-14-15-19-13-11-17(20)9-7-5-2/h4-10,12-13H,1-2,11,14-15H2,3H3/b8-6?,9-7-,16-10?,18-12+,19-13+
InChIKeyVJDRAKSJEAYHES-PRGYBYSXSA-N
MW270.38 g/mol
LogP3.52
Rot. Bonds10

About (4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one

(4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one (PubChem CID 123249957) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one
PubChem CID123249957
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one
SMILESC=CC=CC(C)=C/C=N/CC/N=C/CC(=O)/C=C\C=C
InChIInChI=1S/C17H22N2O/c1-4-6-8-16(3)10-12-18-14-15-19-13-11-17(20)9-7-5-2/h4-10,12-13H,1-2,11,14-15H2,3H3/b8-6?,9-7-,16-10?,18-12+,19-13+
InChIKeyVJDRAKSJEAYHES-PRGYBYSXSA-N
XLogP3.52
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

[(2Z,4E)-2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium
CID 60151624
(1E,4E)-1-(2,3-dihydropyridin-5-yl)-5-(3,4-dihydropyridin-5-yl)penta-1,4-dien-3-one
CID 68193094
2-[3-[(6-Oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one
CID 70538594
2-[4-[(6-Oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one
CID 70539597
[2-Acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium
CID 72664842
(Z)-3-methylidene-6-methyliminohex-4-en-2-one
CID 88267081
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290
(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one
CID 118964214
(Z,3E)-3-(2-methyliminoethylidene)hex-4-en-2-one
CID 124133550
1-(2H-azepin-5-yl)ethanone
CID 129215819
(E)-4-ethenyl-6-methyliminohex-4-en-3-one
CID 141929237
ethane;(E)-3-ethenyl-5-methyliminopent-3-en-2-one
CID 141929240

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one?
The IUPAC name of (4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one (CID 123249957) is (4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one.
What is the SMILES notation for (4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one?
The canonical SMILES for (4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one is C=CC=CC(C)=C/C=N/CC/N=C/CC(=O)/C=C\C=C.
What is the InChIKey of (4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one?
The InChIKey is VJDRAKSJEAYHES-PRGYBYSXSA-N. The full InChI is InChI=1S/C17H22N2O/c1-4-6-8-16(3)10-12-18-14-15-19-13-11-17(20)9-7-5-2/h4-10,12-13H,1-2,11,14-15H2,3H3/b8-6?,9-7-,16-10?,18-12+,19-13+.
What are the key properties of (4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one?
(4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one has a molecular weight of 270.38 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(3-methylhepta-2,4,6-trienylideneamino)ethylimino]hepta-4,6-dien-3-one is sourced from PubChem (CID 123249957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).