1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one

C18H35NO — CID 166786750

IUPAC1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one
SMILESCCCCC(C)(C)CC(C(C)CCC)N1CCCC1=O
InChIInChI=1S/C18H35NO/c1-6-8-12-18(4,5)14-16(15(3)10-7-2)19-13-9-11-17(19)20/h15-16H,6-14H2,1-5H3
InChIKeyHTJGGNOTAZIMLQ-UHFFFAOYSA-N
MW281.48 g/mol
LogP5.02
Rot. Bonds9

About 1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one

1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one (PubChem CID 166786750) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is 1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one
PubChem CID166786750
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one
SMILESCCCCC(C)(C)CC(C(C)CCC)N1CCCC1=O
InChIInChI=1S/C18H35NO/c1-6-8-12-18(4,5)14-16(15(3)10-7-2)19-13-9-11-17(19)20/h15-16H,6-14H2,1-5H3
InChIKeyHTJGGNOTAZIMLQ-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one?
The IUPAC name of 1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one (CID 166786750) is 1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one is CCCCC(C)(C)CC(C(C)CCC)N1CCCC1=O.
What is the InChIKey of 1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one?
The InChIKey is HTJGGNOTAZIMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO/c1-6-8-12-18(4,5)14-16(15(3)10-7-2)19-13-9-11-17(19)20/h15-16H,6-14H2,1-5H3.
What are the key properties of 1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one?
1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one has a molecular weight of 281.48 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7,7-trimethylundecan-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 166786750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).