3-octylpyrrol-2-one

C12H19NO — CID 140967878

IUPAC3-octylpyrrol-2-one
SMILESCCCCCCCCC1=CC=NC1=O
InChIInChI=1S/C12H19NO/c1-2-3-4-5-6-7-8-11-9-10-13-12(11)14/h9-10H,2-8H2,1H3
InChIKeyREWYUVHLQSSORQ-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.27
Rot. Bonds7

About 3-octylpyrrol-2-one

3-octylpyrrol-2-one (PubChem CID 140967878) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-octylpyrrol-2-one.

Molecular Properties

Compound Name3-octylpyrrol-2-one
PubChem CID140967878
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-octylpyrrol-2-one
SMILESCCCCCCCCC1=CC=NC1=O
InChIInChI=1S/C12H19NO/c1-2-3-4-5-6-7-8-11-9-10-13-12(11)14/h9-10H,2-8H2,1H3
InChIKeyREWYUVHLQSSORQ-UHFFFAOYSA-N
XLogP3.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.27
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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Related Compounds

4-Pentylpyridine-2,3-dione
CID 77379890
(6Z)-6-propyl-4,5-dihydro-3H-azocin-2-one
CID 126707093
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CID 140993562
3-Pentylpyrrol-2-one
CID 141007598
3-Dodecylazepin-2-one
CID 141035638
3-(2-Methylpropyl)pyrrol-2-one
CID 141393042
3-Hexadecylpyrrol-2-one
CID 150024905
3-Oct-1-en-3-ylazepin-2-one
CID 150856882
3-Propylpyrrol-2-one
CID 154287731
(Z,2E)-N,2-di(ethylidene)octadec-9-enamide
CID 166515126
(Z,2E)-N,2-di(ethylidene)docos-13-enamide
CID 166515127
(2E)-N,2-di(ethylidene)docosanamide
CID 166515128

Frequently Asked Questions

What is the IUPAC name of 3-octylpyrrol-2-one?
The IUPAC name of 3-octylpyrrol-2-one (CID 140967878) is 3-octylpyrrol-2-one.
What is the SMILES notation for 3-octylpyrrol-2-one?
The canonical SMILES for 3-octylpyrrol-2-one is CCCCCCCCC1=CC=NC1=O.
What is the InChIKey of 3-octylpyrrol-2-one?
The InChIKey is REWYUVHLQSSORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-4-5-6-7-8-11-9-10-13-12(11)14/h9-10H,2-8H2,1H3.
What are the key properties of 3-octylpyrrol-2-one?
3-octylpyrrol-2-one has a molecular weight of 193.29 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylpyrrol-2-one is sourced from PubChem (CID 140967878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).