1-pyrrolidin-1-yloctadec-6-en-1-one

C22H41NO — CID 574885

IUPAC1-pyrrolidin-1-yloctadec-6-en-1-one
SMILESCCCCCCCCCCCC=CCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H41NO/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/h12-13H,2-11,14-21H2,1H3
InChIKeyCQURANYXRGKAFK-UHFFFAOYSA-N
MW335.58 g/mol
LogP6.65
Rot. Bonds15

About 1-pyrrolidin-1-yloctadec-6-en-1-one

1-pyrrolidin-1-yloctadec-6-en-1-one (PubChem CID 574885) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is 1-pyrrolidin-1-yloctadec-6-en-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yloctadec-6-en-1-one
PubChem CID574885
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name1-pyrrolidin-1-yloctadec-6-en-1-one
SMILESCCCCCCCCCCCC=CCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H41NO/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/h12-13H,2-11,14-21H2,1H3
InChIKeyCQURANYXRGKAFK-UHFFFAOYSA-N
XLogP6.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 56.65
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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Related Compounds

(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178
(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one
CID 91705242
1-pyrrolidin-1-ylhexadec-4-en-1-one
CID 163192567
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
(E)-1-(azocan-1-yl)dec-3-en-1-one
CID 71738791
(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one
CID 5475226
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
(E)-1-pyrrolidin-1-ylhexacos-19-en-17-yn-1-one
CID 91695427
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yloctadec-6-en-1-one?
The IUPAC name of 1-pyrrolidin-1-yloctadec-6-en-1-one (CID 574885) is 1-pyrrolidin-1-yloctadec-6-en-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yloctadec-6-en-1-one?
The canonical SMILES for 1-pyrrolidin-1-yloctadec-6-en-1-one is CCCCCCCCCCCC=CCCCCC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yloctadec-6-en-1-one?
The InChIKey is CQURANYXRGKAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO/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/h12-13H,2-11,14-21H2,1H3.
What are the key properties of 1-pyrrolidin-1-yloctadec-6-en-1-one?
1-pyrrolidin-1-yloctadec-6-en-1-one has a molecular weight of 335.58 g/mol, XLogP of 6.65, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yloctadec-6-en-1-one is sourced from PubChem (CID 574885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).