1-pyrrolidin-1-yloctadec-2-ene-1,12-dione

C22H39NO2 — CID 163023630

IUPAC1-pyrrolidin-1-yloctadec-2-ene-1,12-dione
SMILESCCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCC1
InChIInChI=1S/C22H39NO2/c1-2-3-4-11-16-21(24)17-12-9-7-5-6-8-10-13-18-22(25)23-19-14-15-20-23/h13,18H,2-12,14-17,19-20H2,1H3
InChIKeyPKNHPNCVMGDUJC-UHFFFAOYSA-N
MW349.56 g/mol
LogP5.83
Rot. Bonds15

About 1-pyrrolidin-1-yloctadec-2-ene-1,12-dione

1-pyrrolidin-1-yloctadec-2-ene-1,12-dione (PubChem CID 163023630) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 1-pyrrolidin-1-yloctadec-2-ene-1,12-dione.

Molecular Properties

Compound Name1-pyrrolidin-1-yloctadec-2-ene-1,12-dione
PubChem CID163023630
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name1-pyrrolidin-1-yloctadec-2-ene-1,12-dione
SMILESCCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCC1
InChIInChI=1S/C22H39NO2/c1-2-3-4-11-16-21(24)17-12-9-7-5-6-8-10-13-18-22(25)23-19-14-15-20-23/h13,18H,2-12,14-17,19-20H2,1H3
InChIKeyPKNHPNCVMGDUJC-UHFFFAOYSA-N
XLogP5.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

trans-2-Octadecenoic acid, pyrrolidide
CID 91705218
Pyrrolidine, 1-(1-oxo-9-octadecenyl)-, (Z)-
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Pyrrolidine Linoleamide
CID 46934879
N-octadec-9-enoylpyrrolidine
CID 574882
(E)-1-pyrrolidin-1-yltetradec-2-en-1-one
CID 145966888
[(2E)-hexadecanoyl]pyrrolidine
CID 145967021
(E)-1-pyrrolidin-1-ylicos-2-en-1-one
CID 145975555
1-Pyrrolidin-1-ylnonadeca-2,9-dien-1-one
CID 162913256
1-Pyrrolidin-1-yloctadec-2-en-1-one
CID 162986913
1-Pyrrolidin-1-ylicos-2-en-1-one
CID 163192796
1-(Pyrrolidin-1-yl)octadeca-9,12-dien-1-one
CID 71588898
1-(1-Oxo-9,12,15-octadecatrienyl)pyrrolidine
CID 574893

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yloctadec-2-ene-1,12-dione?
The IUPAC name of 1-pyrrolidin-1-yloctadec-2-ene-1,12-dione (CID 163023630) is 1-pyrrolidin-1-yloctadec-2-ene-1,12-dione.
What is the SMILES notation for 1-pyrrolidin-1-yloctadec-2-ene-1,12-dione?
The canonical SMILES for 1-pyrrolidin-1-yloctadec-2-ene-1,12-dione is CCCCCCC(=O)CCCCCCCCC=CC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yloctadec-2-ene-1,12-dione?
The InChIKey is PKNHPNCVMGDUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2/c1-2-3-4-11-16-21(24)17-12-9-7-5-6-8-10-13-18-22(25)23-19-14-15-20-23/h13,18H,2-12,14-17,19-20H2,1H3.
What are the key properties of 1-pyrrolidin-1-yloctadec-2-ene-1,12-dione?
1-pyrrolidin-1-yloctadec-2-ene-1,12-dione has a molecular weight of 349.56 g/mol, XLogP of 5.83, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yloctadec-2-ene-1,12-dione is sourced from PubChem (CID 163023630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).