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

C11H15NO — CID 143348028

IUPAC(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
InChIInChI=1S/C11H15NO/c1-6-9(7-2)11(13)10(12-5)8(3)4/h6-7H,1,3H2,2,4-5H3/b9-7+,12-10+
InChIKeyRURCOBZEMNRJLX-LKJUMTHSSA-N
MW177.25 g/mol
LogP2.33
Rot. Bonds4

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

(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one (PubChem CID 143348028) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one.

Molecular Properties

Compound Name(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one
PubChem CID143348028
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(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
InChIInChI=1S/C11H15NO/c1-6-9(7-2)11(13)10(12-5)8(3)4/h6-7H,1,3H2,2,4-5H3/b9-7+,12-10+
InChIKeyRURCOBZEMNRJLX-LKJUMTHSSA-N
XLogP2.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.33
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

N-(2-ethyl-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide
CID 85783418
1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
CID 178058535
2,3,4,5-Tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one
CID 22979278
2,9-Dihydro-1-benzazepin-6-one
CID 57031443
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
3,6-dihydro-2H-quinolin-5-one
CID 67546033
(3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one
CID 88904062
1-[(4Z,6Z)-8-iminocycloocta-1,4,6-trien-1-yl]ethanone
CID 91105970
(Z)-3-methylidene-6-methyliminohept-4-en-2-one
CID 91407273
(Z)-5-ethylimino-3-methylhept-2-en-4-one
CID 91558890
(Z)-3-methyl-5-methyliminohept-2-en-4-one
CID 91610518

Frequently Asked Questions

What is the IUPAC name of (5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one?
The IUPAC name of (5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one (CID 143348028) is (5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one.
What is the SMILES notation for (5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one?
The canonical SMILES for (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.
What is the InChIKey of (5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one?
The InChIKey is RURCOBZEMNRJLX-LKJUMTHSSA-N. The full InChI is InChI=1S/C11H15NO/c1-6-9(7-2)11(13)10(12-5)8(3)4/h6-7H,1,3H2,2,4-5H3/b9-7+,12-10+.
What are the key properties of (5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one?
(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one has a molecular weight of 177.25 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one is sourced from PubChem (CID 143348028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).