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

C28H43NO — CID 71589651

IUPAC1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one
SMILESCCCCCCCC/C=C/CCCCCCCCc1cc(=O)c2ccccc2n1C
InChIInChI=1S/C28H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-24-28(30)26-22-19-20-23-27(26)29(25)2/h10-11,19-20,22-24H,3-9,12-18,21H2,1-2H3/b11-10+
InChIKeyITBIDGKJKHDPRQ-ZHACJKMWSA-N
MW409.66 g/mol
LogP8.12
Rot. Bonds16

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

1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one (PubChem CID 71589651) has the molecular formula C28H43NO and a molecular weight of 409.66 g/mol. Its IUPAC name is 1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one.

Molecular Properties

Compound Name1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one
PubChem CID71589651
Molecular FormulaC28H43NO
Molecular Weight409.66 g/mol
Exact Mass409.33
IUPAC Name1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one
SMILESCCCCCCCC/C=C/CCCCCCCCc1cc(=O)c2ccccc2n1C
InChIInChI=1S/C28H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-24-28(30)26-22-19-20-23-27(26)29(25)2/h10-11,19-20,22-24H,3-9,12-18,21H2,1-2H3/b11-10+
InChIKeyITBIDGKJKHDPRQ-ZHACJKMWSA-N
XLogP8.12
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-heptadecyl-1-methylquinolin-4-one
CID 53316624
1-methyl-2-undecylquinolin-4-one
CID 5319811
1-methyl-2-[(E)-undec-1-enyl]quinolin-4-one
CID 50994738
1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one
CID 72707182
1-methyl-2-[(E)-8-oxotridec-9-enyl]quinolin-4-one
CID 72707184
1-methyl-2-[(1E,3E)-pentadeca-1,3-dienyl]quinolin-4-one
CID 53324548
2-ethyl-1-methylquinolin-4-one
CID 15733010
2-[(Z)-undec-4-enyl]-1H-quinolin-4-one
CID 139586265
1-methyl-2-(2-phenylethyl)quinolin-4-one
CID 165177826
2-[(E)-dodec-1-enyl]-1-ethylquinolin-4-one
CID 53248820

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one?
The IUPAC name of 1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one (CID 71589651) is 1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one.
What is the SMILES notation for 1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one?
The canonical SMILES for 1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one is CCCCCCCC/C=C/CCCCCCCCc1cc(=O)c2ccccc2n1C.
What is the InChIKey of 1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one?
The InChIKey is ITBIDGKJKHDPRQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-24-28(30)26-22-19-20-23-27(26)29(25)2/h10-11,19-20,22-24H,3-9,12-18,21H2,1-2H3/b11-10+.
What are the key properties of 1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one?
1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one has a molecular weight of 409.66 g/mol, XLogP of 8.12, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-octadec-9-enyl]quinolin-4-one is sourced from PubChem (CID 71589651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).