6-ethyl-3-hexanoyl-1H-quinolin-4-one

C17H21NO2 — CID 44561044

IUPAC6-ethyl-3-hexanoyl-1H-quinolin-4-one
SMILESCCCCCC(=O)c1c[nH]c2ccc(CC)cc2c1=O
InChIInChI=1S/C17H21NO2/c1-3-5-6-7-16(19)14-11-18-15-9-8-12(4-2)10-13(15)17(14)20/h8-11H,3-7H2,1-2H3,(H,18,20)
InChIKeyIAKASIGKZBNCKL-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.85
Rot. Bonds6

About 6-ethyl-3-hexanoyl-1H-quinolin-4-one

6-ethyl-3-hexanoyl-1H-quinolin-4-one (PubChem CID 44561044) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 6-ethyl-3-hexanoyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-ethyl-3-hexanoyl-1H-quinolin-4-one
PubChem CID44561044
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name6-ethyl-3-hexanoyl-1H-quinolin-4-one
SMILESCCCCCC(=O)c1c[nH]c2ccc(CC)cc2c1=O
InChIInChI=1S/C17H21NO2/c1-3-5-6-7-16(19)14-11-18-15-9-8-12(4-2)10-13(15)17(14)20/h8-11H,3-7H2,1-2H3,(H,18,20)
InChIKeyIAKASIGKZBNCKL-UHFFFAOYSA-N
XLogP3.85
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-hexanoyl-1H-quinolin-4-one?
The IUPAC name of 6-ethyl-3-hexanoyl-1H-quinolin-4-one (CID 44561044) is 6-ethyl-3-hexanoyl-1H-quinolin-4-one.
What is the SMILES notation for 6-ethyl-3-hexanoyl-1H-quinolin-4-one?
The canonical SMILES for 6-ethyl-3-hexanoyl-1H-quinolin-4-one is CCCCCC(=O)c1c[nH]c2ccc(CC)cc2c1=O.
What is the InChIKey of 6-ethyl-3-hexanoyl-1H-quinolin-4-one?
The InChIKey is IAKASIGKZBNCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-3-5-6-7-16(19)14-11-18-15-9-8-12(4-2)10-13(15)17(14)20/h8-11H,3-7H2,1-2H3,(H,18,20).
What are the key properties of 6-ethyl-3-hexanoyl-1H-quinolin-4-one?
6-ethyl-3-hexanoyl-1H-quinolin-4-one has a molecular weight of 271.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-hexanoyl-1H-quinolin-4-one is sourced from PubChem (CID 44561044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).