3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate

C25H45NO2 — CID 68661794

IUPAC3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCN1CCCC1
InChIInChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(27)28-24-19-23-26-21-17-18-22-26/h6-7,9-10H,2-5,8,11-24H2,1H3/b7-6-,10-9-
InChIKeyNVPTUVIGJJWOII-HZJYTTRNSA-N
MW391.64 g/mol
LogP6.83
Rot. Bonds18

About 3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate

3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 68661794) has the molecular formula C25H45NO2 and a molecular weight of 391.64 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID68661794
Molecular FormulaC25H45NO2
Molecular Weight391.64 g/mol
Exact Mass391.35
IUPAC Name3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCN1CCCC1
InChIInChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(27)28-24-19-23-26-21-17-18-22-26/h6-7,9-10H,2-5,8,11-24H2,1H3/b7-6-,10-9-
InChIKeyNVPTUVIGJJWOII-HZJYTTRNSA-N
XLogP6.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.64
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate (CID 68661794) is 3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is NVPTUVIGJJWOII-HZJYTTRNSA-N. The full InChI is InChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(27)28-24-19-23-26-21-17-18-22-26/h6-7,9-10H,2-5,8,11-24H2,1H3/b7-6-,10-9-.
What are the key properties of 3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate?
3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 391.64 g/mol, XLogP of 6.83, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 68661794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).