3-octylpyrrolidin-2-one

C12H23NO — CID 3089262

IUPAC3-octylpyrrolidin-2-one
SMILESCCCCCCCCC1CCNC1=O
InChIInChI=1S/C12H23NO/c1-2-3-4-5-6-7-8-11-9-10-13-12(11)14/h11H,2-10H2,1H3,(H,13,14)
InChIKeyDCJNYALXUXHQGE-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.87
Rot. Bonds7

About 3-octylpyrrolidin-2-one

3-octylpyrrolidin-2-one (PubChem CID 3089262) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-octylpyrrolidin-2-one.

Molecular Properties

Compound Name3-octylpyrrolidin-2-one
PubChem CID3089262
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-octylpyrrolidin-2-one
SMILESCCCCCCCCC1CCNC1=O
InChIInChI=1S/C12H23NO/c1-2-3-4-5-6-7-8-11-9-10-13-12(11)14/h11H,2-10H2,1H3,(H,13,14)
InChIKeyDCJNYALXUXHQGE-UHFFFAOYSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Azaspiro(4.5)decan-3-one
CID 47457
N-isobutyloctanamide
CID 230173
N-isobutyl-decanamide
CID 3613503
Menthol lactam
CID 12349329
Valeramide, N,2-dipropyl-
CID 200919
Valeramide, N-butyl-2-propyl-
CID 200921
N-butylcyclohexanecarboxamide
CID 3544722
4-(2-Methylpropyl)pyrrolidin-2-one
CID 16101323
Pregabalin lactam
CID 16101324
Isononanamide, N-(2-ethylhexyl)-
CID 15334712
Octanamide, N-(5-amino-2-methylpentyl)-
CID 85630598
N-hexadecylcyclopentanecarboxamide
CID 46230476

Frequently Asked Questions

What is the IUPAC name of 3-octylpyrrolidin-2-one?
The IUPAC name of 3-octylpyrrolidin-2-one (CID 3089262) is 3-octylpyrrolidin-2-one.
What is the SMILES notation for 3-octylpyrrolidin-2-one?
The canonical SMILES for 3-octylpyrrolidin-2-one is CCCCCCCCC1CCNC1=O.
What is the InChIKey of 3-octylpyrrolidin-2-one?
The InChIKey is DCJNYALXUXHQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-2-3-4-5-6-7-8-11-9-10-13-12(11)14/h11H,2-10H2,1H3,(H,13,14).
What are the key properties of 3-octylpyrrolidin-2-one?
3-octylpyrrolidin-2-one has a molecular weight of 197.32 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylpyrrolidin-2-one is sourced from PubChem (CID 3089262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).