3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene

C13H25NO — CID 143127775

IUPAC3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene
SMILESC/N=C(\C)C(C(C)=O)=C(C)C.C=C.CC
InChIInChI=1S/C9H15NO.C2H6.C2H4/c1-6(2)9(8(4)11)7(3)10-5;2*1-2/h1-5H3;1-2H3;1-2H2/b10-7+;;
InChIKeyYZUABTOLMODCHV-WRQJSNHTSA-N
MW211.35 g/mol
LogP3.83
Rot. Bonds2

About 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene

3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene (PubChem CID 143127775) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene.

Molecular Properties

Compound Name3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene
PubChem CID143127775
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene
SMILESC/N=C(\C)C(C(C)=O)=C(C)C.C=C.CC
InChIInChI=1S/C9H15NO.C2H6.C2H4/c1-6(2)9(8(4)11)7(3)10-5;2*1-2/h1-5H3;1-2H3;1-2H2/b10-7+;;
InChIKeyYZUABTOLMODCHV-WRQJSNHTSA-N
XLogP3.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-ethyl-5-methylimino-4-(trifluoromethyl)hex-3-en-2-one
CID 123477052
2,3,5,6-Tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 22979279
1-(6-Methyl-2,3-dihydropyridin-5-yl)ethanone
CID 89404439
1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone
CID 97298650
3-(2-Methyliminocyclohexylidene)butan-2-one
CID 123242686
3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one
CID 123346614
4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
CID 123410463
(E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
CID 142620524
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane
CID 143127939
ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one
CID 143348027
(E)-3,4-dimethyl-5-methyliminohex-3-en-2-one
CID 143364858
(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane
CID 143766587

Frequently Asked Questions

What is the IUPAC name of 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene?
The IUPAC name of 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene (CID 143127775) is 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene.
What is the SMILES notation for 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene?
The canonical SMILES for 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene is C/N=C(\C)C(C(C)=O)=C(C)C.C=C.CC.
What is the InChIKey of 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene?
The InChIKey is YZUABTOLMODCHV-WRQJSNHTSA-N. The full InChI is InChI=1S/C9H15NO.C2H6.C2H4/c1-6(2)9(8(4)11)7(3)10-5;2*1-2/h1-5H3;1-2H3;1-2H2/b10-7+;;.
What are the key properties of 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene?
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene has a molecular weight of 211.35 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene is sourced from PubChem (CID 143127775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).