3-octyl-1,3-dihydropyrrol-2-one

C12H21NO — CID 19845201

IUPAC3-octyl-1,3-dihydropyrrol-2-one
SMILESCCCCCCCCC1C=CNC1=O
InChIInChI=1S/C12H21NO/c1-2-3-4-5-6-7-8-11-9-10-13-12(11)14/h9-11H,2-8H2,1H3,(H,13,14)
InChIKeyQALDLWOJOGQCSD-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.00
Rot. Bonds7

About 3-octyl-1,3-dihydropyrrol-2-one

3-octyl-1,3-dihydropyrrol-2-one (PubChem CID 19845201) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-octyl-1,3-dihydropyrrol-2-one.

Molecular Properties

Compound Name3-octyl-1,3-dihydropyrrol-2-one
PubChem CID19845201
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-octyl-1,3-dihydropyrrol-2-one
SMILESCCCCCCCCC1C=CNC1=O
InChIInChI=1S/C12H21NO/c1-2-3-4-5-6-7-8-11-9-10-13-12(11)14/h9-11H,2-8H2,1H3,(H,13,14)
InChIKeyQALDLWOJOGQCSD-UHFFFAOYSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 3-octyl-1,3-dihydropyrrol-2-one?
The IUPAC name of 3-octyl-1,3-dihydropyrrol-2-one (CID 19845201) is 3-octyl-1,3-dihydropyrrol-2-one.
What is the SMILES notation for 3-octyl-1,3-dihydropyrrol-2-one?
The canonical SMILES for 3-octyl-1,3-dihydropyrrol-2-one is CCCCCCCCC1C=CNC1=O.
What is the InChIKey of 3-octyl-1,3-dihydropyrrol-2-one?
The InChIKey is QALDLWOJOGQCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-3-4-5-6-7-8-11-9-10-13-12(11)14/h9-11H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-octyl-1,3-dihydropyrrol-2-one?
3-octyl-1,3-dihydropyrrol-2-one has a molecular weight of 195.31 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-1,3-dihydropyrrol-2-one is sourced from PubChem (CID 19845201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).