1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one

C23H31NO2 — CID 72707184

IUPAC1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one
SMILESCCC/C=C/C(=O)CCCCCCCc1cc(=O)c2ccccc2n1C
InChIInChI=1S/C23H31NO2/c1-3-4-8-14-20(25)15-10-7-5-6-9-13-19-18-23(26)21-16-11-12-17-22(21)24(19)2/h8,11-12,14,16-18H,3-7,9-10,13,15H2,1-2H3/b14-8+
InChIKeyHIWITXHMTRALHA-RIYZIHGNSA-N
MW353.51 g/mol
LogP5.35
Rot. Bonds11

About 1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one

1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one (PubChem CID 72707184) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one.

Molecular Properties

Compound Name1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one
PubChem CID72707184
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one
SMILESCCC/C=C/C(=O)CCCCCCCc1cc(=O)c2ccccc2n1C
InChIInChI=1S/C23H31NO2/c1-3-4-8-14-20(25)15-10-7-5-6-9-13-19-18-23(26)21-16-11-12-17-22(21)24(19)2/h8,11-12,14,16-18H,3-7,9-10,13,15H2,1-2H3/b14-8+
InChIKeyHIWITXHMTRALHA-RIYZIHGNSA-N
XLogP5.35
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one
CID 72707182
1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one
CID 71589651
1-methyl-2-undecylquinolin-4-one
CID 5319811
2-heptadecyl-1-methylquinolin-4-one
CID 53316624
1-methyl-2-[(Z)-tetradec-3-enyl]quinolin-4-one
CID 50994736
1-methyl-2-[(Z)-tridec-3-enyl]quinolin-4-one
CID 53319329
2-ethyl-1-methylquinolin-4-one
CID 15733010
1-methyl-2-(2-phenylethyl)quinolin-4-one
CID 165177826
1-methyl-2-[(E)-undec-1-enyl]quinolin-4-one
CID 50994738
(E)-1-phenyloct-4-en-3-one
CID 12588926
1-methyl-2-[(1E,3E)-pentadeca-1,3-dienyl]quinolin-4-one
CID 53324548
(Z)-hexadec-9-en-8-one
CID 134907163

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one?
The IUPAC name of 1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one (CID 72707184) is 1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one.
What is the SMILES notation for 1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one?
The canonical SMILES for 1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one is CCC/C=C/C(=O)CCCCCCCc1cc(=O)c2ccccc2n1C.
What is the InChIKey of 1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one?
The InChIKey is HIWITXHMTRALHA-RIYZIHGNSA-N. The full InChI is InChI=1S/C23H31NO2/c1-3-4-8-14-20(25)15-10-7-5-6-9-13-19-18-23(26)21-16-11-12-17-22(21)24(19)2/h8,11-12,14,16-18H,3-7,9-10,13,15H2,1-2H3/b14-8+.
What are the key properties of 1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one?
1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one has a molecular weight of 353.51 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one is sourced from PubChem (CID 72707184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).