1-pyrrolidin-1-yloctadec-2-en-1-one

C22H41NO — CID 162986913

IUPAC1-pyrrolidin-1-yloctadec-2-en-1-one
SMILESCCCCCCCCCCCCCCCC=CC(=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/h16,19H,2-15,17-18,20-21H2,1H3
InChIKeyVVCSLKWVXOOONE-UHFFFAOYSA-N
MW335.58 g/mol
LogP6.65
Rot. Bonds15

About 1-pyrrolidin-1-yloctadec-2-en-1-one

1-pyrrolidin-1-yloctadec-2-en-1-one (PubChem CID 162986913) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is 1-pyrrolidin-1-yloctadec-2-en-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yloctadec-2-en-1-one
PubChem CID162986913
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name1-pyrrolidin-1-yloctadec-2-en-1-one
SMILESCCCCCCCCCCCCCCCC=CC(=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/h16,19H,2-15,17-18,20-21H2,1H3
InChIKeyVVCSLKWVXOOONE-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Sarmentine
CID 6440616
(2E,4E)-1-(Pyrrolidin-1-yl)dodeca-2,4-dien-1-one
CID 10999431
N-Arachidonylmaleimide
CID 25021164
Pipercitine
CID 12575258
(2E,4E)-1-(Piperidin-1-yl)tetradeca-2,4-dien-1-one
CID 11130083
1-[(E)-2-Hexadecenoyl]piperidine
CID 53253850
2-Decen-1-one, 1-(1-piperidinyl)-, (2E)-
CID 10966538
(2E,4Z-Decadienoyl)pyrrolidine
CID 46935132
Pipereicosalidine
CID 101634668
N-Oleylmaleimide
CID 45483976
(2E,4E)-1-(Pyrrolidin-1-yl)tetradeca-2,4-dien-1-one
CID 10923868
1-[(E)-2-Tetradecenoyl]piperidine
CID 91715829

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yloctadec-2-en-1-one?
The IUPAC name of 1-pyrrolidin-1-yloctadec-2-en-1-one (CID 162986913) is 1-pyrrolidin-1-yloctadec-2-en-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yloctadec-2-en-1-one?
The canonical SMILES for 1-pyrrolidin-1-yloctadec-2-en-1-one is CCCCCCCCCCCCCCCC=CC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yloctadec-2-en-1-one?
The InChIKey is VVCSLKWVXOOONE-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/h16,19H,2-15,17-18,20-21H2,1H3.
What are the key properties of 1-pyrrolidin-1-yloctadec-2-en-1-one?
1-pyrrolidin-1-yloctadec-2-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-2-en-1-one is sourced from PubChem (CID 162986913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).