1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine

C44H81NO2 — CID 44519966

IUPAC1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOCC(CCN1CCCC1)OCCCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C44H81NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41-46-43-44(37-40-45-38-33-34-39-45)47-42-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44H,3-10,15-16,21-43H2,1-2H3/b13-11+,14-12+,19-17+,20-18+
InChIKeyFIHRFIMZKDRLPB-WVZYQCMWSA-N
MW656.14 g/mol
LogP13.50
Rot. Bonds36

About 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine

1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine (PubChem CID 44519966) has the molecular formula C44H81NO2 and a molecular weight of 656.14 g/mol. Its IUPAC name is 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine.

Molecular Properties

Compound Name1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine
PubChem CID44519966
Molecular FormulaC44H81NO2
Molecular Weight656.14 g/mol
Exact Mass655.63
IUPAC Name1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOCC(CCN1CCCC1)OCCCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C44H81NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41-46-43-44(37-40-45-38-33-34-39-45)47-42-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44H,3-10,15-16,21-43H2,1-2H3/b13-11+,14-12+,19-17+,20-18+
InChIKeyFIHRFIMZKDRLPB-WVZYQCMWSA-N
XLogP13.50
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.14
LogP ≤ 513.50
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 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine?
The IUPAC name of 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine (CID 44519966) is 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine.
What is the SMILES notation for 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine?
The canonical SMILES for 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine is CCCCC/C=C/C/C=C/CCCCCCCCOCC(CCN1CCCC1)OCCCCCCCC/C=C/C/C=C/CCCCC.
What is the InChIKey of 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine?
The InChIKey is FIHRFIMZKDRLPB-WVZYQCMWSA-N. The full InChI is InChI=1S/C44H81NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41-46-43-44(37-40-45-38-33-34-39-45)47-42-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44H,3-10,15-16,21-43H2,1-2H3/b13-11+,14-12+,19-17+,20-18+.
What are the key properties of 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine?
1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine has a molecular weight of 656.14 g/mol, XLogP of 13.50, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis[(9E,12E)-octadeca-9,12-dienoxy]butyl]pyrrolidine is sourced from PubChem (CID 44519966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).