1-pyrrolidin-1-yloctadecan-1-one

C22H43NO — CID 574659

IUPAC1-pyrrolidin-1-yloctadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-23/h2-21H2,1H3
InChIKeyAEBDOCOLSSICMC-UHFFFAOYSA-N
MW337.59 g/mol
LogP6.87
Rot. Bonds16

About 1-pyrrolidin-1-yloctadecan-1-one

1-pyrrolidin-1-yloctadecan-1-one (PubChem CID 574659) has the molecular formula C22H43NO and a molecular weight of 337.59 g/mol. Its IUPAC name is 1-pyrrolidin-1-yloctadecan-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yloctadecan-1-one
PubChem CID574659
Molecular FormulaC22H43NO
Molecular Weight337.59 g/mol
Exact Mass337.33
IUPAC Name1-pyrrolidin-1-yloctadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-23/h2-21H2,1H3
InChIKeyAEBDOCOLSSICMC-UHFFFAOYSA-N
XLogP6.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.59
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yloctadecan-1-one?
The IUPAC name of 1-pyrrolidin-1-yloctadecan-1-one (CID 574659) is 1-pyrrolidin-1-yloctadecan-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yloctadecan-1-one?
The canonical SMILES for 1-pyrrolidin-1-yloctadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yloctadecan-1-one?
The InChIKey is AEBDOCOLSSICMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23-20-17-18-21-23/h2-21H2,1H3.
What are the key properties of 1-pyrrolidin-1-yloctadecan-1-one?
1-pyrrolidin-1-yloctadecan-1-one has a molecular weight of 337.59 g/mol, XLogP of 6.87, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yloctadecan-1-one is sourced from PubChem (CID 574659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).