2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one

C18H31NO2 — CID 79539477

IUPAC2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one
SMILESCCCCCCCC(=O)N1CCCC1C1CCCCC1=O
InChIInChI=1S/C18H31NO2/c1-2-3-4-5-6-13-18(21)19-14-9-11-16(19)15-10-7-8-12-17(15)20/h15-16H,2-14H2,1H3
InChIKeyMBWRIJXEALVKRK-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.10
Rot. Bonds7

About 2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one

2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one (PubChem CID 79539477) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one
PubChem CID79539477
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one
SMILESCCCCCCCC(=O)N1CCCC1C1CCCCC1=O
InChIInChI=1S/C18H31NO2/c1-2-3-4-5-6-13-18(21)19-14-9-11-16(19)15-10-7-8-12-17(15)20/h15-16H,2-14H2,1H3
InChIKeyMBWRIJXEALVKRK-UHFFFAOYSA-N
XLogP4.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.10
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

2-(1-hexanoylpiperidin-2-yl)cyclohexan-1-one
CID 79553408
2-(1-octanoylpyrrolidin-2-yl)cyclopentan-1-one
CID 79548429
2-(1-butanoylpiperidin-2-yl)cyclopentan-1-one
CID 79545289
2-[1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79539486
2-[1-(3-methylsulfanylpropanoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79547559
2-(2-oxocyclohexyl)-N-propylpyrrolidine-1-carboxamide
CID 79546432
1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one
CID 79539770
2-(1-octylpiperidin-2-yl)cyclohexan-1-one
CID 79539887
2-[1-(2-methylsulfanylacetyl)piperidin-2-yl]cyclopentan-1-one
CID 79544925
2-[1-(2,2-dimethylbutanoyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79546679
2-[1-(2-cyclobutylacetyl)piperidin-2-yl]cyclohexan-1-one
CID 103163775
2-(1-hexylpiperidin-2-yl)cyclopentan-1-one
CID 79545160

Frequently Asked Questions

What is the IUPAC name of 2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one?
The IUPAC name of 2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one (CID 79539477) is 2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one.
What is the SMILES notation for 2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one?
The canonical SMILES for 2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one is CCCCCCCC(=O)N1CCCC1C1CCCCC1=O.
What is the InChIKey of 2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one?
The InChIKey is MBWRIJXEALVKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-2-3-4-5-6-13-18(21)19-14-9-11-16(19)15-10-7-8-12-17(15)20/h15-16H,2-14H2,1H3.
What are the key properties of 2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one?
2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one has a molecular weight of 293.45 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one is sourced from PubChem (CID 79539477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).