2-heptyl-4aH-quinolin-4-one

C16H21NO — CID 78178442

IUPAC2-heptyl-4aH-quinolin-4-one
SMILESCCCCCCCC1=CC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12,14H,2-6,9H2,1H3
InChIKeyLEUNYFSJGNALQU-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.00
Rot. Bonds6

About 2-heptyl-4aH-quinolin-4-one

2-heptyl-4aH-quinolin-4-one (PubChem CID 78178442) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-heptyl-4aH-quinolin-4-one.

Molecular Properties

Compound Name2-heptyl-4aH-quinolin-4-one
PubChem CID78178442
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-heptyl-4aH-quinolin-4-one
SMILESCCCCCCCC1=CC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12,14H,2-6,9H2,1H3
InChIKeyLEUNYFSJGNALQU-UHFFFAOYSA-N
XLogP4.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-tridecylcyclohexa-2,4-dien-1-one
CID 141201662
6-pentylcyclodeca-2,4,7,9-tetraen-1-one
CID 91465318
2-heptylcyclohexa-2,5-diene-1,4-dione
CID 154029427
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456
chloro-dimethyl-(3-octylcyclopenta-2,4-dien-1-yl)silane
CID 141235544
4-undecylimidazol-2-one
CID 154200859
3-decyl-2-hydroxycyclopent-2-en-1-one
CID 11644377
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78330377
3-(4-pentylphenyl)-3H-pyridazin-6-one
CID 78202526
3-dodecylcyclohept-2-en-1-one
CID 107382706

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4aH-quinolin-4-one?
The IUPAC name of 2-heptyl-4aH-quinolin-4-one (CID 78178442) is 2-heptyl-4aH-quinolin-4-one.
What is the SMILES notation for 2-heptyl-4aH-quinolin-4-one?
The canonical SMILES for 2-heptyl-4aH-quinolin-4-one is CCCCCCCC1=CC(=O)C2C=CC=CC2=N1.
What is the InChIKey of 2-heptyl-4aH-quinolin-4-one?
The InChIKey is LEUNYFSJGNALQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12,14H,2-6,9H2,1H3.
What are the key properties of 2-heptyl-4aH-quinolin-4-one?
2-heptyl-4aH-quinolin-4-one has a molecular weight of 243.35 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4aH-quinolin-4-one is sourced from PubChem (CID 78178442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).