(4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one

C11H15NO — CID 123383619

IUPAC(4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one
SMILESC=CC(=O)/C=C(\C)C(=C)/N=C/CC
InChIInChI=1S/C11H15NO/c1-5-7-12-10(4)9(3)8-11(13)6-2/h6-8H,2,4-5H2,1,3H3/b9-8+,12-7+
InChIKeyVAKZWUXQETVUNH-RUQWLHCNSA-N
MW177.25 g/mol
LogP2.68
Rot. Bonds5

About (4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one

(4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one (PubChem CID 123383619) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one
PubChem CID123383619
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one
SMILESC=CC(=O)/C=C(\C)C(=C)/N=C/CC
InChIInChI=1S/C11H15NO/c1-5-7-12-10(4)9(3)8-11(13)6-2/h6-8H,2,4-5H2,1,3H3/b9-8+,12-7+
InChIKeyVAKZWUXQETVUNH-RUQWLHCNSA-N
XLogP2.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.68
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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(3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one
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Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one?
The IUPAC name of (4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one (CID 123383619) is (4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one?
The canonical SMILES for (4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one is C=CC(=O)/C=C(\C)C(=C)/N=C/CC.
What is the InChIKey of (4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one?
The InChIKey is VAKZWUXQETVUNH-RUQWLHCNSA-N. The full InChI is InChI=1S/C11H15NO/c1-5-7-12-10(4)9(3)8-11(13)6-2/h6-8H,2,4-5H2,1,3H3/b9-8+,12-7+.
What are the key properties of (4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one?
(4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one has a molecular weight of 177.25 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 123383619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).