4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene

C38H58N2O2 — CID 142823446

IUPAC4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene
SMILESC=C/N=C(C)/C(C)=C(C)/C(=C\C)C(=O)CC.CC.CC.CC.CC(=O)c1ccc(C#N)cc1.Cc1ccc(C)c(C)c1
InChIInChI=1S/C14H21NO.C9H7NO.C9H12.3C2H6/c1-7-13(14(16)8-2)11(5)10(4)12(6)15-9-3;1-7(11)9-4-2-8(6-10)3-5-9;1-7-4-5-8(2)9(3)6-7;3*1-2/h7,9H,3,8H2,1-2,4-6H3;2-5H,1H3;4-6H,1-3H3;3*1-2H3/b11-10+,13-7+,15-12+;;;;;
InChIKeyNBTYPJNHRPZVOU-ILNNMXIPSA-N
MW574.89 g/mol
LogP11.30
Rot. Bonds6

About 4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene

4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene (PubChem CID 142823446) has the molecular formula C38H58N2O2 and a molecular weight of 574.89 g/mol. Its IUPAC name is 4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene.

Molecular Properties

Compound Name4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene
PubChem CID142823446
Molecular FormulaC38H58N2O2
Molecular Weight574.89 g/mol
Exact Mass574.45
IUPAC Name4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene
SMILESC=C/N=C(C)/C(C)=C(C)/C(=C\C)C(=O)CC.CC.CC.CC.CC(=O)c1ccc(C#N)cc1.Cc1ccc(C)c(C)c1
InChIInChI=1S/C14H21NO.C9H7NO.C9H12.3C2H6/c1-7-13(14(16)8-2)11(5)10(4)12(6)15-9-3;1-7(11)9-4-2-8(6-10)3-5-9;1-7-4-5-8(2)9(3)6-7;3*1-2/h7,9H,3,8H2,1-2,4-6H3;2-5H,1H3;4-6H,1-3H3;3*1-2H3/b11-10+,13-7+,15-12+;;;;;
InChIKeyNBTYPJNHRPZVOU-ILNNMXIPSA-N
XLogP11.30
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene?
The IUPAC name of 4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene (CID 142823446) is 4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene.
What is the SMILES notation for 4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene?
The canonical SMILES for 4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene is C=C/N=C(C)/C(C)=C(C)/C(=C\C)C(=O)CC.CC.CC.CC.CC(=O)c1ccc(C#N)cc1.Cc1ccc(C)c(C)c1.
What is the InChIKey of 4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene?
The InChIKey is NBTYPJNHRPZVOU-ILNNMXIPSA-N. The full InChI is InChI=1S/C14H21NO.C9H7NO.C9H12.3C2H6/c1-7-13(14(16)8-2)11(5)10(4)12(6)15-9-3;1-7(11)9-4-2-8(6-10)3-5-9;1-7-4-5-8(2)9(3)6-7;3*1-2/h7,9H,3,8H2,1-2,4-6H3;2-5H,1H3;4-6H,1-3H3;3*1-2H3/b11-10+,13-7+,15-12+;;;;;.
What are the key properties of 4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene?
4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene has a molecular weight of 574.89 g/mol, XLogP of 11.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene is sourced from PubChem (CID 142823446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).