8-(3-octyloxiran-2-yl)-N-propyloctanamide

C21H41NO2 — CID 568234

IUPAC8-(3-octyloxiran-2-yl)-N-propyloctanamide
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)NCCC
InChIInChI=1S/C21H41NO2/c1-3-5-6-7-9-12-15-19-20(24-19)16-13-10-8-11-14-17-21(23)22-18-4-2/h19-20H,3-18H2,1-2H3,(H,22,23)
InChIKeyZBQMHCNLCIAJNK-UHFFFAOYSA-N
MW339.56 g/mol
LogP5.76
Rot. Bonds17

About 8-(3-octyloxiran-2-yl)-N-propyloctanamide

8-(3-octyloxiran-2-yl)-N-propyloctanamide (PubChem CID 568234) has the molecular formula C21H41NO2 and a molecular weight of 339.56 g/mol. Its IUPAC name is 8-(3-octyloxiran-2-yl)-N-propyloctanamide.

Molecular Properties

Compound Name8-(3-octyloxiran-2-yl)-N-propyloctanamide
PubChem CID568234
Molecular FormulaC21H41NO2
Molecular Weight339.56 g/mol
Exact Mass339.31
IUPAC Name8-(3-octyloxiran-2-yl)-N-propyloctanamide
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)NCCC
InChIInChI=1S/C21H41NO2/c1-3-5-6-7-9-12-15-19-20(24-19)16-13-10-8-11-14-17-21(23)22-18-4-2/h19-20H,3-18H2,1-2H3,(H,22,23)
InChIKeyZBQMHCNLCIAJNK-UHFFFAOYSA-N
XLogP5.76
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 8-(3-octyloxiran-2-yl)-N-propyloctanamide?
The IUPAC name of 8-(3-octyloxiran-2-yl)-N-propyloctanamide (CID 568234) is 8-(3-octyloxiran-2-yl)-N-propyloctanamide.
What is the SMILES notation for 8-(3-octyloxiran-2-yl)-N-propyloctanamide?
The canonical SMILES for 8-(3-octyloxiran-2-yl)-N-propyloctanamide is CCCCCCCCC1OC1CCCCCCCC(=O)NCCC.
What is the InChIKey of 8-(3-octyloxiran-2-yl)-N-propyloctanamide?
The InChIKey is ZBQMHCNLCIAJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO2/c1-3-5-6-7-9-12-15-19-20(24-19)16-13-10-8-11-14-17-21(23)22-18-4-2/h19-20H,3-18H2,1-2H3,(H,22,23).
What are the key properties of 8-(3-octyloxiran-2-yl)-N-propyloctanamide?
8-(3-octyloxiran-2-yl)-N-propyloctanamide has a molecular weight of 339.56 g/mol, XLogP of 5.76, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-octyloxiran-2-yl)-N-propyloctanamide is sourced from PubChem (CID 568234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).