5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one

C12H19NO — CID 129090702

IUPAC5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one
SMILESCCC/C=C/N=C(\C=C(C)C)C(C)=O
InChIInChI=1S/C12H19NO/c1-5-6-7-8-13-12(11(4)14)9-10(2)3/h7-9H,5-6H2,1-4H3/b8-7+,13-12+
InChIKeyPDUOFNRYVVFFKL-GEJAPMDVSA-N
MW193.29 g/mol
LogP3.30
Rot. Bonds5

About 5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one

5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one (PubChem CID 129090702) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one.

Molecular Properties

Compound Name5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one
PubChem CID129090702
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one
SMILESCCC/C=C/N=C(\C=C(C)C)C(C)=O
InChIInChI=1S/C12H19NO/c1-5-6-7-8-13-12(11(4)14)9-10(2)3/h7-9H,5-6H2,1-4H3/b8-7+,13-12+
InChIKeyPDUOFNRYVVFFKL-GEJAPMDVSA-N
XLogP3.30
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one?
The IUPAC name of 5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one (CID 129090702) is 5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one.
What is the SMILES notation for 5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one?
The canonical SMILES for 5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one is CCC/C=C/N=C(\C=C(C)C)C(C)=O.
What is the InChIKey of 5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one?
The InChIKey is PDUOFNRYVVFFKL-GEJAPMDVSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-6-7-8-13-12(11(4)14)9-10(2)3/h7-9H,5-6H2,1-4H3/b8-7+,13-12+.
What are the key properties of 5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one?
5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one has a molecular weight of 193.29 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one is sourced from PubChem (CID 129090702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).