1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one

C21H27NO2 — CID 72707182

IUPAC1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one
SMILESCCC/C=C/C(=O)CCCCCc1cc(=O)c2ccccc2n1C
InChIInChI=1S/C21H27NO2/c1-3-4-6-12-18(23)13-8-5-7-11-17-16-21(24)19-14-9-10-15-20(19)22(17)2/h6,9-10,12,14-16H,3-5,7-8,11,13H2,1-2H3/b12-6+
InChIKeyUTWHSVLWEMTLLK-WUXMJOGZSA-N
MW325.45 g/mol
LogP4.57
Rot. Bonds9

About 1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one

1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one (PubChem CID 72707182) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one.

Molecular Properties

Compound Name1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one
PubChem CID72707182
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one
SMILESCCC/C=C/C(=O)CCCCCc1cc(=O)c2ccccc2n1C
InChIInChI=1S/C21H27NO2/c1-3-4-6-12-18(23)13-8-5-7-11-17-16-21(24)19-14-9-10-15-20(19)22(17)2/h6,9-10,12,14-16H,3-5,7-8,11,13H2,1-2H3/b12-6+
InChIKeyUTWHSVLWEMTLLK-WUXMJOGZSA-N
XLogP4.57
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one?
The IUPAC name of 1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one (CID 72707182) is 1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one.
What is the SMILES notation for 1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one?
The canonical SMILES for 1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one is CCC/C=C/C(=O)CCCCCc1cc(=O)c2ccccc2n1C.
What is the InChIKey of 1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one?
The InChIKey is UTWHSVLWEMTLLK-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-4-6-12-18(23)13-8-5-7-11-17-16-21(24)19-14-9-10-15-20(19)22(17)2/h6,9-10,12,14-16H,3-5,7-8,11,13H2,1-2H3/b12-6+.
What are the key properties of 1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one?
1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one has a molecular weight of 325.45 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-6-oxoundec-7-enyl]quinolin-4-one is sourced from PubChem (CID 72707182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).