3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one

C23H43NO — CID 58704480

IUPAC3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one
SMILESCCCCCCCC/C=C/CCCCCCCCNC1CCC(=O)C1
InChIInChI=1S/C23H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-22-18-19-23(25)21-22/h9-10,22,24H,2-8,11-21H2,1H3/b10-9+
InChIKeyYHEHUDLZKQDLSQ-MDZDMXLPSA-N
MW349.60 g/mol
LogP6.74
Rot. Bonds17

About 3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one

3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one (PubChem CID 58704480) has the molecular formula C23H43NO and a molecular weight of 349.60 g/mol. Its IUPAC name is 3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one.

Molecular Properties

Compound Name3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one
PubChem CID58704480
Molecular FormulaC23H43NO
Molecular Weight349.60 g/mol
Exact Mass349.33
IUPAC Name3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one
SMILESCCCCCCCC/C=C/CCCCCCCCNC1CCC(=O)C1
InChIInChI=1S/C23H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-22-18-19-23(25)21-22/h9-10,22,24H,2-8,11-21H2,1H3/b10-9+
InChIKeyYHEHUDLZKQDLSQ-MDZDMXLPSA-N
XLogP6.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.60
LogP ≤ 56.74
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 3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one?
The IUPAC name of 3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one (CID 58704480) is 3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one.
What is the SMILES notation for 3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one?
The canonical SMILES for 3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one is CCCCCCCC/C=C/CCCCCCCCNC1CCC(=O)C1.
What is the InChIKey of 3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one?
The InChIKey is YHEHUDLZKQDLSQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-22-18-19-23(25)21-22/h9-10,22,24H,2-8,11-21H2,1H3/b10-9+.
What are the key properties of 3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one?
3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one has a molecular weight of 349.60 g/mol, XLogP of 6.74, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-octadec-9-enyl]amino]cyclopentan-1-one is sourced from PubChem (CID 58704480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).