8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one

C22H41NO2 — CID 558103

IUPAC8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H41NO2/c1-2-3-4-5-7-10-15-20-21(25-20)16-11-8-6-9-12-17-22(24)23-18-13-14-19-23/h20-21H,2-19H2,1H3
InChIKeyDUDNHPSYIYFCMF-UHFFFAOYSA-N
MW351.58 g/mol
LogP5.86
Rot. Bonds15

About 8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one

8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one (PubChem CID 558103) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is 8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one.

Molecular Properties

Compound Name8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one
PubChem CID558103
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Name8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H41NO2/c1-2-3-4-5-7-10-15-20-21(25-20)16-11-8-6-9-12-17-22(24)23-18-13-14-19-23/h20-21H,2-19H2,1H3
InChIKeyDUDNHPSYIYFCMF-UHFFFAOYSA-N
XLogP5.86
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N,N-diethyl-10-[(2-methylpropan-2-yl)oxy]undecanamide
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1-(4-Methylpiperazin-1-yl)-8-(3-octyloxiran-2-yl)octan-1-one
CID 277340
7-Methoxy-heptanoic acid, acetyl-octadecyl-amide
CID 536828
18-Oxo-18-(1-pyrrolidinyl)-7-octadecanol
CID 539064
cis-9,10-Epoxy-n-propyloctadecanamide
CID 568234
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CID 574711

Frequently Asked Questions

What is the IUPAC name of 8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one?
The IUPAC name of 8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one (CID 558103) is 8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one.
What is the SMILES notation for 8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one?
The canonical SMILES for 8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one is CCCCCCCCC1OC1CCCCCCCC(=O)N1CCCC1.
What is the InChIKey of 8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one?
The InChIKey is DUDNHPSYIYFCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO2/c1-2-3-4-5-7-10-15-20-21(25-20)16-11-8-6-9-12-17-22(24)23-18-13-14-19-23/h20-21H,2-19H2,1H3.
What are the key properties of 8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one?
8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one has a molecular weight of 351.58 g/mol, XLogP of 5.86, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-octyloxiran-2-yl)-1-pyrrolidin-1-yloctan-1-one is sourced from PubChem (CID 558103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).