ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one

C13H21NO — CID 143348027

IUPACethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one
SMILESC=C/C(=C\C)C(=O)/C(=N/C)C(=C)C.CC
InChIInChI=1S/C11H15NO.C2H6/c1-6-9(7-2)11(13)10(12-5)8(3)4;1-2/h6-7H,1,3H2,2,4-5H3;1-2H3/b9-7+,12-10+;
InChIKeyBWNWJVTYEBILCL-UVLXLUBESA-N
MW207.32 g/mol
LogP3.36
Rot. Bonds4

About ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one

ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one (PubChem CID 143348027) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one.

Molecular Properties

Compound Nameethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one
PubChem CID143348027
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Nameethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one
SMILESC=C/C(=C\C)C(=O)/C(=N/C)C(=C)C.CC
InChIInChI=1S/C11H15NO.C2H6/c1-6-9(7-2)11(13)10(12-5)8(3)4;1-2/h6-7H,1,3H2,2,4-5H3;1-2H3/b9-7+,12-10+;
InChIKeyBWNWJVTYEBILCL-UVLXLUBESA-N
XLogP3.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

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2,3,4,5-Tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one
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2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
(3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one
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CID 91407273
(Z)-5-ethylimino-3-methylhept-2-en-4-one
CID 91558890
(Z)-3-methyl-5-methyliminohept-2-en-4-one
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CID 118479685
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1-(5-Prop-1-en-2-yl-2,3-dihydropyridin-6-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one?
The IUPAC name of ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one (CID 143348027) is ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one.
What is the SMILES notation for ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one?
The canonical SMILES for ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one is C=C/C(=C\C)C(=O)/C(=N/C)C(=C)C.CC.
What is the InChIKey of ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one?
The InChIKey is BWNWJVTYEBILCL-UVLXLUBESA-N. The full InChI is InChI=1S/C11H15NO.C2H6/c1-6-9(7-2)11(13)10(12-5)8(3)4;1-2/h6-7H,1,3H2,2,4-5H3;1-2H3/b9-7+,12-10+;.
What are the key properties of ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one?
ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one has a molecular weight of 207.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one is sourced from PubChem (CID 143348027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).