5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one

C18H35NO — CID 71102714

IUPAC5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one
SMILESCCCCCCCC1C(C)CC(=O)N1C(C)C(C)CC
InChIInChI=1S/C18H35NO/c1-6-8-9-10-11-12-17-15(4)13-18(20)19(17)16(5)14(3)7-2/h14-17H,6-13H2,1-5H3
InChIKeyRQQWAJJPVNKKTP-UHFFFAOYSA-N
MW281.48 g/mol
LogP5.02
Rot. Bonds9

About 5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one

5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one (PubChem CID 71102714) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is 5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one
PubChem CID71102714
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one
SMILESCCCCCCCC1C(C)CC(=O)N1C(C)C(C)CC
InChIInChI=1S/C18H35NO/c1-6-8-9-10-11-12-17-15(4)13-18(20)19(17)16(5)14(3)7-2/h14-17H,6-13H2,1-5H3
InChIKeyRQQWAJJPVNKKTP-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one?
The IUPAC name of 5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one (CID 71102714) is 5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one?
The canonical SMILES for 5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one is CCCCCCCC1C(C)CC(=O)N1C(C)C(C)CC.
What is the InChIKey of 5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one?
The InChIKey is RQQWAJJPVNKKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO/c1-6-8-9-10-11-12-17-15(4)13-18(20)19(17)16(5)14(3)7-2/h14-17H,6-13H2,1-5H3.
What are the key properties of 5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one?
5-heptyl-4-methyl-1-(3-methylpentan-2-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 5-heptyl-4-methyl-1-(3-methylpentan-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 71102714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).