1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one

C16H31NO — CID 70946591

IUPAC1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one
SMILESCCC(C)(C)CC(N1CCCC1=O)C(C)(C)CC
InChIInChI=1S/C16H31NO/c1-7-15(3,4)12-13(16(5,6)8-2)17-11-9-10-14(17)18/h13H,7-12H2,1-6H3
InChIKeyPGCFPGMHLQMBSG-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.24
Rot. Bonds6

About 1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one

1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one (PubChem CID 70946591) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one
PubChem CID70946591
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one
SMILESCCC(C)(C)CC(N1CCCC1=O)C(C)(C)CC
InChIInChI=1S/C16H31NO/c1-7-15(3,4)12-13(16(5,6)8-2)17-11-9-10-14(17)18/h13H,7-12H2,1-6H3
InChIKeyPGCFPGMHLQMBSG-UHFFFAOYSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one?
The IUPAC name of 1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one (CID 70946591) is 1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one is CCC(C)(C)CC(N1CCCC1=O)C(C)(C)CC.
What is the InChIKey of 1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one?
The InChIKey is PGCFPGMHLQMBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-7-15(3,4)12-13(16(5,6)8-2)17-11-9-10-14(17)18/h13H,7-12H2,1-6H3.
What are the key properties of 1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one?
1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one has a molecular weight of 253.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,6,6-tetramethyloctan-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 70946591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).