3-octoxy-1,2-dihydropyrrol-5-one

C12H21NO2 — CID 19982578

IUPAC3-octoxy-1,2-dihydropyrrol-5-one
SMILESCCCCCCCCOC1=CC(=O)NC1
InChIInChI=1S/C12H21NO2/c1-2-3-4-5-6-7-8-15-11-9-12(14)13-10-11/h9H,2-8,10H2,1H3,(H,13,14)
InChIKeyZABBKXMFPDQEHH-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.38
Rot. Bonds8

About 3-octoxy-1,2-dihydropyrrol-5-one

3-octoxy-1,2-dihydropyrrol-5-one (PubChem CID 19982578) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-octoxy-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name3-octoxy-1,2-dihydropyrrol-5-one
PubChem CID19982578
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-octoxy-1,2-dihydropyrrol-5-one
SMILESCCCCCCCCOC1=CC(=O)NC1
InChIInChI=1S/C12H21NO2/c1-2-3-4-5-6-7-8-15-11-9-12(14)13-10-11/h9H,2-8,10H2,1H3,(H,13,14)
InChIKeyZABBKXMFPDQEHH-UHFFFAOYSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-octoxy-1,2-dihydropyrrol-5-one?
The IUPAC name of 3-octoxy-1,2-dihydropyrrol-5-one (CID 19982578) is 3-octoxy-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 3-octoxy-1,2-dihydropyrrol-5-one?
The canonical SMILES for 3-octoxy-1,2-dihydropyrrol-5-one is CCCCCCCCOC1=CC(=O)NC1.
What is the InChIKey of 3-octoxy-1,2-dihydropyrrol-5-one?
The InChIKey is ZABBKXMFPDQEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-4-5-6-7-8-15-11-9-12(14)13-10-11/h9H,2-8,10H2,1H3,(H,13,14).
What are the key properties of 3-octoxy-1,2-dihydropyrrol-5-one?
3-octoxy-1,2-dihydropyrrol-5-one has a molecular weight of 211.30 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxy-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 19982578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).