7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

C16H27NO2 — CID 22161671

IUPAC7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCCCC(=O)C1CC2CN(CCC)CCC2CC1=O
InChIInChI=1S/C16H27NO2/c1-3-5-15(18)14-9-13-11-17(7-4-2)8-6-12(13)10-16(14)19/h12-14H,3-11H2,1-2H3
InChIKeyGUEBBXNQMBVBPD-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.68
Rot. Bonds5

About 7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one (PubChem CID 22161671) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one.

Molecular Properties

Compound Name7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
PubChem CID22161671
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCCCC(=O)C1CC2CN(CCC)CCC2CC1=O
InChIInChI=1S/C16H27NO2/c1-3-5-15(18)14-9-13-11-17(7-4-2)8-6-12(13)10-16(14)19/h12-14H,3-11H2,1-2H3
InChIKeyGUEBBXNQMBVBPD-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.68
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-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The IUPAC name of 7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one (CID 22161671) is 7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one.
What is the SMILES notation for 7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The canonical SMILES for 7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one is CCCC(=O)C1CC2CN(CCC)CCC2CC1=O.
What is the InChIKey of 7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The InChIKey is GUEBBXNQMBVBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-3-5-15(18)14-9-13-11-17(7-4-2)8-6-12(13)10-16(14)19/h12-14H,3-11H2,1-2H3.
What are the key properties of 7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one has a molecular weight of 265.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butanoyl-2-propyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one is sourced from PubChem (CID 22161671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).