(3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one

C11H17NO — CID 123855427

IUPAC(3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one
SMILESC=C(/N=C/CCC)/C(C)=C/C(C)=O
InChIInChI=1S/C11H17NO/c1-5-6-7-12-11(4)9(2)8-10(3)13/h7-8H,4-6H2,1-3H3/b9-8+,12-7+
InChIKeyRIBBIXPUINIXJB-RUQWLHCNSA-N
MW179.26 g/mol
LogP2.91
Rot. Bonds5

About (3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one

(3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one (PubChem CID 123855427) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one
PubChem CID123855427
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one
SMILESC=C(/N=C/CCC)/C(C)=C/C(C)=O
InChIInChI=1S/C11H17NO/c1-5-6-7-12-11(4)9(2)8-10(3)13/h7-8H,4-6H2,1-3H3/b9-8+,12-7+
InChIKeyRIBBIXPUINIXJB-RUQWLHCNSA-N
XLogP2.91
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 ≤ 52.91
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

(3Z,5E)-3-(ethylideneamino)-6-methylocta-3,5-diene-2,7-dione
CID 89352538
(3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one
CID 91601734
(4Z)-5-(ethylideneamino)-3-methylidenehepta-4,6-dien-2-one
CID 118458013
(4E)-5-methyl-6-(propylideneamino)hepta-1,4,6-trien-3-one
CID 123383619
1-(3H-azepin-7-yl)ethanone
CID 123486093
(4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one
CID 123808144
(Z)-5-methylidene-3-(pentylideneamino)oct-3-en-2-one
CID 129091317
1-(4-Methyl-1-azacyclohepta-2,4,5,7-tetraen-2-yl)ethanone
CID 129215931
(3Z)-3-(ethylideneamino)-5-methylhexa-3,5-dien-2-one
CID 132032790
(3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one
CID 138537501
(3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one
CID 139564805
Cyclohepta[b]pyridin-3-one
CID 141410949

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one?
The IUPAC name of (3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one (CID 123855427) is (3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one?
The canonical SMILES for (3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one is C=C(/N=C/CCC)/C(C)=C/C(C)=O.
What is the InChIKey of (3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one?
The InChIKey is RIBBIXPUINIXJB-RUQWLHCNSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-6-7-12-11(4)9(2)8-10(3)13/h7-8H,4-6H2,1-3H3/b9-8+,12-7+.
What are the key properties of (3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one?
(3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one has a molecular weight of 179.26 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(butylideneamino)-4-methylhexa-3,5-dien-2-one is sourced from PubChem (CID 123855427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).