1-pyrrolidin-1-yloctadec-11-yn-1-one

C22H39NO — CID 574709

IUPAC1-pyrrolidin-1-yloctadec-11-yn-1-one
SMILESCCCCCCC#CCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H39NO/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/h2-6,9-21H2,1H3
InChIKeyYLDORURSHUICHA-UHFFFAOYSA-N
MW333.56 g/mol
LogP6.09
Rot. Bonds13

About 1-pyrrolidin-1-yloctadec-11-yn-1-one

1-pyrrolidin-1-yloctadec-11-yn-1-one (PubChem CID 574709) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 1-pyrrolidin-1-yloctadec-11-yn-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yloctadec-11-yn-1-one
PubChem CID574709
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name1-pyrrolidin-1-yloctadec-11-yn-1-one
SMILESCCCCCCC#CCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H39NO/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/h2-6,9-21H2,1H3
InChIKeyYLDORURSHUICHA-UHFFFAOYSA-N
XLogP6.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
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
6-(azepan-1-yl)-6-oxohexanamide;dodecane
CID 174982677
8-(2-hexylcyclopropyl)-1-pyrrolidin-1-yloctan-1-one
CID 574890
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
9-methyl-1-pyrrolidin-1-yltetradecan-1-one
CID 91705079
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yloctadec-11-yn-1-one?
The IUPAC name of 1-pyrrolidin-1-yloctadec-11-yn-1-one (CID 574709) is 1-pyrrolidin-1-yloctadec-11-yn-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yloctadec-11-yn-1-one?
The canonical SMILES for 1-pyrrolidin-1-yloctadec-11-yn-1-one is CCCCCCC#CCCCCCCCCCC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yloctadec-11-yn-1-one?
The InChIKey is YLDORURSHUICHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO/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/h2-6,9-21H2,1H3.
What are the key properties of 1-pyrrolidin-1-yloctadec-11-yn-1-one?
1-pyrrolidin-1-yloctadec-11-yn-1-one has a molecular weight of 333.56 g/mol, XLogP of 6.09, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yloctadec-11-yn-1-one is sourced from PubChem (CID 574709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).