(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene

C15H29NO — CID 145023225

IUPAC(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene
SMILESC=C.CC.CCCC(=N\C)/C(C)=C(\C)C(C)=O
InChIInChI=1S/C11H19NO.C2H6.C2H4/c1-6-7-11(12-5)9(3)8(2)10(4)13;2*1-2/h6-7H2,1-5H3;1-2H3;1-2H2/b9-8+,12-11+;;
InChIKeyDJJIYQOBSKDOAN-VTXMMSKZSA-N
MW239.40 g/mol
LogP4.61
Rot. Bonds4

About (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene

(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene (PubChem CID 145023225) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene.

Molecular Properties

Compound Name(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene
PubChem CID145023225
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene
SMILESC=C.CC.CCCC(=N\C)/C(C)=C(\C)C(C)=O
InChIInChI=1S/C11H19NO.C2H6.C2H4/c1-6-7-11(12-5)9(3)8(2)10(4)13;2*1-2/h6-7H2,1-5H3;1-2H3;1-2H2/b9-8+,12-11+;;
InChIKeyDJJIYQOBSKDOAN-VTXMMSKZSA-N
XLogP4.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 54.61
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

2,3,5,6-Tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 22979279
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
(Z)-5-ethylimino-3-methylhept-2-en-4-one
CID 91558890
(Z)-3-methyl-5-methyliminohept-2-en-4-one
CID 91610518
3-(2-Methyliminocyclohexylidene)butan-2-one
CID 123242686
3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one
CID 123346614
(E)-4-methyl-2-methyliminohex-4-en-3-one
CID 123666831
(E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
CID 142620524
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene
CID 143127775
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

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene?
The IUPAC name of (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene (CID 145023225) is (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene.
What is the SMILES notation for (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene?
The canonical SMILES for (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene is C=C.CC.CCCC(=N\C)/C(C)=C(\C)C(C)=O.
What is the InChIKey of (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene?
The InChIKey is DJJIYQOBSKDOAN-VTXMMSKZSA-N. The full InChI is InChI=1S/C11H19NO.C2H6.C2H4/c1-6-7-11(12-5)9(3)8(2)10(4)13;2*1-2/h6-7H2,1-5H3;1-2H3;1-2H2/b9-8+,12-11+;;.
What are the key properties of (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene?
(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene has a molecular weight of 239.40 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-dimethyl-5-methyliminooct-3-en-2-one;ethane;ethene is sourced from PubChem (CID 145023225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).