(3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one

C11H17NO — CID 142960647

IUPAC(3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one
SMILESC=C/C(=C\C=N\C)C(=O)CC(C)C
InChIInChI=1S/C11H17NO/c1-5-10(6-7-12-4)11(13)8-9(2)3/h5-7,9H,1,8H2,2-4H3/b10-6+,12-7+
InChIKeyLRWZADPTAXYUHY-QXZILWSFSA-N
MW179.26 g/mol
LogP2.41
Rot. Bonds5

About (3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one

(3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one (PubChem CID 142960647) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one.

Molecular Properties

Compound Name(3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one
PubChem CID142960647
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one
SMILESC=C/C(=C\C=N\C)C(=O)CC(C)C
InChIInChI=1S/C11H17NO/c1-5-10(6-7-12-4)11(13)8-9(2)3/h5-7,9H,1,8H2,2-4H3/b10-6+,12-7+
InChIKeyLRWZADPTAXYUHY-QXZILWSFSA-N
XLogP2.41
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

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(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
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(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one
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8-Chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one
CID 123226002
(Z,3E)-3-(2-methyliminoethylidene)hex-4-en-2-one
CID 124133550
(3Z,7Z)-9-ethylimino-5-methylnona-3,7-dien-2-one
CID 129058832
(E)-4-ethenyl-6-methyliminohex-4-en-3-one
CID 141929237
ethane;(E)-3-ethenyl-5-methyliminopent-3-en-2-one
CID 141929240
(E)-3-ethenyl-5-methyliminopent-3-en-2-one
CID 141929241
N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one
CID 142048323

Frequently Asked Questions

What is the IUPAC name of (3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one?
The IUPAC name of (3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one (CID 142960647) is (3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one.
What is the SMILES notation for (3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one?
The canonical SMILES for (3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one is C=C/C(=C\C=N\C)C(=O)CC(C)C.
What is the InChIKey of (3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one?
The InChIKey is LRWZADPTAXYUHY-QXZILWSFSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-10(6-7-12-4)11(13)8-9(2)3/h5-7,9H,1,8H2,2-4H3/b10-6+,12-7+.
What are the key properties of (3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one?
(3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one has a molecular weight of 179.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one is sourced from PubChem (CID 142960647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).