4-hexadec-15-enoylazepan-2-one

C22H39NO2 — CID 67914860

IUPAC4-hexadec-15-enoylazepan-2-one
SMILESC=CCCCCCCCCCCCCCC(=O)C1CCCNC(=O)C1
InChIInChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(24)20-16-15-18-23-22(25)19-20/h2,20H,1,3-19H2,(H,23,25)
InChIKeyNWZYVLMBCDRILM-UHFFFAOYSA-N
MW349.56 g/mol
LogP5.73
Rot. Bonds15

About 4-hexadec-15-enoylazepan-2-one

4-hexadec-15-enoylazepan-2-one (PubChem CID 67914860) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 4-hexadec-15-enoylazepan-2-one.

Molecular Properties

Compound Name4-hexadec-15-enoylazepan-2-one
PubChem CID67914860
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name4-hexadec-15-enoylazepan-2-one
SMILESC=CCCCCCCCCCCCCCC(=O)C1CCCNC(=O)C1
InChIInChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(24)20-16-15-18-23-22(25)19-20/h2,20H,1,3-19H2,(H,23,25)
InChIKeyNWZYVLMBCDRILM-UHFFFAOYSA-N
XLogP5.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
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 4-hexadec-15-enoylazepan-2-one?
The IUPAC name of 4-hexadec-15-enoylazepan-2-one (CID 67914860) is 4-hexadec-15-enoylazepan-2-one.
What is the SMILES notation for 4-hexadec-15-enoylazepan-2-one?
The canonical SMILES for 4-hexadec-15-enoylazepan-2-one is C=CCCCCCCCCCCCCCC(=O)C1CCCNC(=O)C1.
What is the InChIKey of 4-hexadec-15-enoylazepan-2-one?
The InChIKey is NWZYVLMBCDRILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(24)20-16-15-18-23-22(25)19-20/h2,20H,1,3-19H2,(H,23,25).
What are the key properties of 4-hexadec-15-enoylazepan-2-one?
4-hexadec-15-enoylazepan-2-one has a molecular weight of 349.56 g/mol, XLogP of 5.73, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadec-15-enoylazepan-2-one is sourced from PubChem (CID 67914860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).