1-(azepan-4-yl)octadec-17-en-1-one

C24H45NO — CID 67914862

IUPAC1-(azepan-4-yl)octadec-17-en-1-one
SMILESC=CCCCCCCCCCCCCCCCC(=O)C1CCCNCC1
InChIInChI=1S/C24H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)23-18-17-21-25-22-20-23/h2,23,25H,1,3-22H2
InChIKeyBYBDEHDFDNWIMT-UHFFFAOYSA-N
MW363.63 g/mol
LogP6.98
Rot. Bonds17

About 1-(azepan-4-yl)octadec-17-en-1-one

1-(azepan-4-yl)octadec-17-en-1-one (PubChem CID 67914862) has the molecular formula C24H45NO and a molecular weight of 363.63 g/mol. Its IUPAC name is 1-(azepan-4-yl)octadec-17-en-1-one.

Molecular Properties

Compound Name1-(azepan-4-yl)octadec-17-en-1-one
PubChem CID67914862
Molecular FormulaC24H45NO
Molecular Weight363.63 g/mol
Exact Mass363.35
IUPAC Name1-(azepan-4-yl)octadec-17-en-1-one
SMILESC=CCCCCCCCCCCCCCCCC(=O)C1CCCNCC1
InChIInChI=1S/C24H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)23-18-17-21-25-22-20-23/h2,23,25H,1,3-22H2
InChIKeyBYBDEHDFDNWIMT-UHFFFAOYSA-N
XLogP6.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.63
LogP ≤ 56.98
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 1-(azepan-4-yl)octadec-17-en-1-one?
The IUPAC name of 1-(azepan-4-yl)octadec-17-en-1-one (CID 67914862) is 1-(azepan-4-yl)octadec-17-en-1-one.
What is the SMILES notation for 1-(azepan-4-yl)octadec-17-en-1-one?
The canonical SMILES for 1-(azepan-4-yl)octadec-17-en-1-one is C=CCCCCCCCCCCCCCCCC(=O)C1CCCNCC1.
What is the InChIKey of 1-(azepan-4-yl)octadec-17-en-1-one?
The InChIKey is BYBDEHDFDNWIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)23-18-17-21-25-22-20-23/h2,23,25H,1,3-22H2.
What are the key properties of 1-(azepan-4-yl)octadec-17-en-1-one?
1-(azepan-4-yl)octadec-17-en-1-one has a molecular weight of 363.63 g/mol, XLogP of 6.98, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)octadec-17-en-1-one is sourced from PubChem (CID 67914862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).