1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one

C22H37NO — CID 574893

IUPAC1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H37NO/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/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3
InChIKeyHCNBGIBBJGULOU-UHFFFAOYSA-N
MW331.54 g/mol
LogP6.20
Rot. Bonds13

About 1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one

1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one (PubChem CID 574893) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one
PubChem CID574893
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H37NO/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/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3
InChIKeyHCNBGIBBJGULOU-UHFFFAOYSA-N
XLogP6.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 56.20
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-yloctadeca-9,12,15-trien-1-one?
The IUPAC name of 1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one (CID 574893) is 1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one?
The canonical SMILES for 1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one is CCC=CCC=CCC=CCCCCCCCC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one?
The InChIKey is HCNBGIBBJGULOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO/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/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3.
What are the key properties of 1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one?
1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one has a molecular weight of 331.54 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yloctadeca-9,12,15-trien-1-one is sourced from PubChem (CID 574893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).