2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one

C18H31NO2 — CID 79539215

IUPAC2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one
SMILESCC(CC(=O)N1CCCC1C1CCCC1=O)CC(C)(C)C
InChIInChI=1S/C18H31NO2/c1-13(12-18(2,3)4)11-17(21)19-10-6-8-15(19)14-7-5-9-16(14)20/h13-15H,5-12H2,1-4H3
InChIKeyXGXJQVIHTPSSMY-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.81
Rot. Bonds4

About 2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one

2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one (PubChem CID 79539215) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one
PubChem CID79539215
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one
SMILESCC(CC(=O)N1CCCC1C1CCCC1=O)CC(C)(C)C
InChIInChI=1S/C18H31NO2/c1-13(12-18(2,3)4)11-17(21)19-10-6-8-15(19)14-7-5-9-16(14)20/h13-15H,5-12H2,1-4H3
InChIKeyXGXJQVIHTPSSMY-UHFFFAOYSA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one?
The IUPAC name of 2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one (CID 79539215) is 2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one.
What is the SMILES notation for 2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one?
The canonical SMILES for 2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one is CC(CC(=O)N1CCCC1C1CCCC1=O)CC(C)(C)C.
What is the InChIKey of 2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one?
The InChIKey is XGXJQVIHTPSSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-13(12-18(2,3)4)11-17(21)19-10-6-8-15(19)14-7-5-9-16(14)20/h13-15H,5-12H2,1-4H3.
What are the key properties of 2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one?
2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one has a molecular weight of 293.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5,5-trimethylhexanoyl)pyrrolidin-2-yl]cyclopentan-1-one is sourced from PubChem (CID 79539215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).