7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one

C14H23NO2 — CID 70068839

IUPAC7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one
SMILESCCCN1CCCC2CCC(C(C)=O)C(=O)C21
InChIInChI=1S/C14H23NO2/c1-3-8-15-9-4-5-11-6-7-12(10(2)16)14(17)13(11)15/h11-13H,3-9H2,1-2H3
InChIKeyOVYGBRMTJMBDQI-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.05
Rot. Bonds3

About 7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one

7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one (PubChem CID 70068839) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one.

Molecular Properties

Compound Name7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one
PubChem CID70068839
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one
SMILESCCCN1CCCC2CCC(C(C)=O)C(=O)C21
InChIInChI=1S/C14H23NO2/c1-3-8-15-9-4-5-11-6-7-12(10(2)16)14(17)13(11)15/h11-13H,3-9H2,1-2H3
InChIKeyOVYGBRMTJMBDQI-UHFFFAOYSA-N
XLogP2.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one?
The IUPAC name of 7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one (CID 70068839) is 7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one.
What is the SMILES notation for 7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one?
The canonical SMILES for 7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one is CCCN1CCCC2CCC(C(C)=O)C(=O)C21.
What is the InChIKey of 7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one?
The InChIKey is OVYGBRMTJMBDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-8-15-9-4-5-11-6-7-12(10(2)16)14(17)13(11)15/h11-13H,3-9H2,1-2H3.
What are the key properties of 7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one?
7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one has a molecular weight of 237.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-1-propyl-2,3,4,4a,5,6,7,8a-octahydroquinolin-8-one is sourced from PubChem (CID 70068839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).