(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one

C22H39NO — CID 91705036

IUPAC(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
SMILESCCCCC/C=C\CC/C=C\CCCCCCC(=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/h6-7,10-11H,2-5,8-9,12-21H2,1H3/b7-6-,11-10-
InChIKeyRFLZBYLROMFPSB-QOXWLJPHSA-N
MW333.56 g/mol
LogP6.42
Rot. Bonds14

About (8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one

(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one (PubChem CID 91705036) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is (8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one.

Molecular Properties

Compound Name(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
PubChem CID91705036
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
SMILESCCCCC/C=C\CC/C=C\CCCCCCC(=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/h6-7,10-11H,2-5,8-9,12-21H2,1H3/b7-6-,11-10-
InChIKeyRFLZBYLROMFPSB-QOXWLJPHSA-N
XLogP6.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.42
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

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CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one
CID 91705242
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178
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 (8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one?
The IUPAC name of (8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one (CID 91705036) is (8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one.
What is the SMILES notation for (8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one?
The canonical SMILES for (8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one is CCCCC/C=C\CC/C=C\CCCCCCC(=O)N1CCCC1.
What is the InChIKey of (8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one?
The InChIKey is RFLZBYLROMFPSB-QOXWLJPHSA-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/h6-7,10-11H,2-5,8-9,12-21H2,1H3/b7-6-,11-10-.
What are the key properties of (8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one?
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one has a molecular weight of 333.56 g/mol, XLogP of 6.42, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one is sourced from PubChem (CID 91705036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).