3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one

C37H71NO2 — CID 70290897

IUPAC3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCC)N1CCCCOC1=O
InChIInChI=1S/C37H71NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-36(38-34-30-31-35-40-37(38)39)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,36H,3-16,19-35H2,1-2H3/b18-17-
InChIKeyDJQZSILZKPYVFU-ZCXUNETKSA-N
MW561.98 g/mol
LogP12.72
Rot. Bonds29

About 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one

3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one (PubChem CID 70290897) has the molecular formula C37H71NO2 and a molecular weight of 561.98 g/mol. Its IUPAC name is 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one.

Molecular Properties

Compound Name3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one
PubChem CID70290897
Molecular FormulaC37H71NO2
Molecular Weight561.98 g/mol
Exact Mass561.55
IUPAC Name3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCC)N1CCCCOC1=O
InChIInChI=1S/C37H71NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-36(38-34-30-31-35-40-37(38)39)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,36H,3-16,19-35H2,1-2H3/b18-17-
InChIKeyDJQZSILZKPYVFU-ZCXUNETKSA-N
XLogP12.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.98
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one?
The IUPAC name of 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one (CID 70290897) is 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one.
What is the SMILES notation for 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one?
The canonical SMILES for 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one is CCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCC)N1CCCCOC1=O.
What is the InChIKey of 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one?
The InChIKey is DJQZSILZKPYVFU-ZCXUNETKSA-N. The full InChI is InChI=1S/C37H71NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-36(38-34-30-31-35-40-37(38)39)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,36H,3-16,19-35H2,1-2H3/b18-17-.
What are the key properties of 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one?
3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one has a molecular weight of 561.98 g/mol, XLogP of 12.72, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-dotriacont-23-en-15-yl]-1,3-oxazepan-2-one is sourced from PubChem (CID 70290897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).