(E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one

C19H29NO — CID 145355717

IUPAC(E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one
SMILESC=C/C=C(\C=C(C(\C)=N\C=C/CC)/C(C)CC)C(=O)CC
InChIInChI=1S/C19H29NO/c1-7-11-13-20-16(6)18(15(5)9-3)14-17(12-8-2)19(21)10-4/h8,11-15H,2,7,9-10H2,1,3-6H3/b13-11-,17-12+,18-14+,20-16+
InChIKeyUMZXSIXVHQCELL-KXKLAZBRSA-N
MW287.45 g/mol
LogP5.43
Rot. Bonds9

About (E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one

(E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one (PubChem CID 145355717) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one.

Molecular Properties

Compound Name(E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one
PubChem CID145355717
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one
SMILESC=C/C=C(\C=C(C(\C)=N\C=C/CC)/C(C)CC)C(=O)CC
InChIInChI=1S/C19H29NO/c1-7-11-13-20-16(6)18(15(5)9-3)14-17(12-8-2)19(21)10-4/h8,11-15H,2,7,9-10H2,1,3-6H3/b13-11-,17-12+,18-14+,20-16+
InChIKeyUMZXSIXVHQCELL-KXKLAZBRSA-N
XLogP5.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.45
LogP ≤ 55.43
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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Frequently Asked Questions

What is the IUPAC name of (E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one?
The IUPAC name of (E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one (CID 145355717) is (E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one.
What is the SMILES notation for (E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one?
The canonical SMILES for (E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one is C=C/C=C(\C=C(C(\C)=N\C=C/CC)/C(C)CC)C(=O)CC.
What is the InChIKey of (E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one?
The InChIKey is UMZXSIXVHQCELL-KXKLAZBRSA-N. The full InChI is InChI=1S/C19H29NO/c1-7-11-13-20-16(6)18(15(5)9-3)14-17(12-8-2)19(21)10-4/h8,11-15H,2,7,9-10H2,1,3-6H3/b13-11-,17-12+,18-14+,20-16+.
What are the key properties of (E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one?
(E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one has a molecular weight of 287.45 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one is sourced from PubChem (CID 145355717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).