4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one

C11H15NO — CID 145237096

IUPAC4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one
SMILESC=CC(=O)/C(C=C)=N/C=C(C)CC
InChIInChI=1S/C11H15NO/c1-5-9(4)8-12-10(6-2)11(13)7-3/h6-8H,2-3,5H2,1,4H3/b9-8?,12-10+
InChIKeyLHBXXYXEIMWUDB-HYSGBWKPSA-N
MW177.25 g/mol
LogP2.68
Rot. Bonds5

About 4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one

4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one (PubChem CID 145237096) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one.

Molecular Properties

Compound Name4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one
PubChem CID145237096
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one
SMILESC=CC(=O)/C(C=C)=N/C=C(C)CC
InChIInChI=1S/C11H15NO/c1-5-9(4)8-12-10(6-2)11(13)7-3/h6-8H,2-3,5H2,1,4H3/b9-8?,12-10+
InChIKeyLHBXXYXEIMWUDB-HYSGBWKPSA-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_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one?
The IUPAC name of 4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one (CID 145237096) is 4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one.
What is the SMILES notation for 4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one?
The canonical SMILES for 4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one is C=CC(=O)/C(C=C)=N/C=C(C)CC.
What is the InChIKey of 4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one?
The InChIKey is LHBXXYXEIMWUDB-HYSGBWKPSA-N. The full InChI is InChI=1S/C11H15NO/c1-5-9(4)8-12-10(6-2)11(13)7-3/h6-8H,2-3,5H2,1,4H3/b9-8?,12-10+.
What are the key properties of 4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one?
4-(2-methylbut-1-enylimino)hexa-1,5-dien-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 4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one is sourced from PubChem (CID 145237096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).