1-pyrrolidin-1-ylicosa-6,11-dien-1-one

C24H43NO — CID 574726

IUPAC1-pyrrolidin-1-ylicosa-6,11-dien-1-one
SMILESCCCCCCCCC=CCCCC=CCCCCC(=O)N1CCCC1
InChIInChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h9-10,14-15H,2-8,11-13,16-23H2,1H3
InChIKeyDIIKLFGFLPBAMN-UHFFFAOYSA-N
MW361.61 g/mol
LogP7.20
Rot. Bonds16

About 1-pyrrolidin-1-ylicosa-6,11-dien-1-one

1-pyrrolidin-1-ylicosa-6,11-dien-1-one (PubChem CID 574726) has the molecular formula C24H43NO and a molecular weight of 361.61 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylicosa-6,11-dien-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-ylicosa-6,11-dien-1-one
PubChem CID574726
Molecular FormulaC24H43NO
Molecular Weight361.61 g/mol
Exact Mass361.33
IUPAC Name1-pyrrolidin-1-ylicosa-6,11-dien-1-one
SMILESCCCCCCCCC=CCCCC=CCCCCC(=O)N1CCCC1
InChIInChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h9-10,14-15H,2-8,11-13,16-23H2,1H3
InChIKeyDIIKLFGFLPBAMN-UHFFFAOYSA-N
XLogP7.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-pyrrolidin-1-ylicosa-6,11-dien-1-one?
The IUPAC name of 1-pyrrolidin-1-ylicosa-6,11-dien-1-one (CID 574726) is 1-pyrrolidin-1-ylicosa-6,11-dien-1-one.
What is the SMILES notation for 1-pyrrolidin-1-ylicosa-6,11-dien-1-one?
The canonical SMILES for 1-pyrrolidin-1-ylicosa-6,11-dien-1-one is CCCCCCCCC=CCCCC=CCCCCC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-ylicosa-6,11-dien-1-one?
The InChIKey is DIIKLFGFLPBAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23-25/h9-10,14-15H,2-8,11-13,16-23H2,1H3.
What are the key properties of 1-pyrrolidin-1-ylicosa-6,11-dien-1-one?
1-pyrrolidin-1-ylicosa-6,11-dien-1-one has a molecular weight of 361.61 g/mol, XLogP of 7.20, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylicosa-6,11-dien-1-one is sourced from PubChem (CID 574726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).