1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine

C43H79NO2 — CID 44517170

IUPAC1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOCC(CN1CCCC1)OCCCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C43H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-42-43(41-44-37-33-34-38-44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43H,3-10,15-16,21-42H2,1-2H3/b13-11+,14-12+,19-17+,20-18+
InChIKeyOCQRNKJCMCQWPB-WVZYQCMWSA-N
MW642.11 g/mol
LogP13.11
Rot. Bonds35

About 1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine

1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine (PubChem CID 44517170) has the molecular formula C43H79NO2 and a molecular weight of 642.11 g/mol. Its IUPAC name is 1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine.

Molecular Properties

Compound Name1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine
PubChem CID44517170
Molecular FormulaC43H79NO2
Molecular Weight642.11 g/mol
Exact Mass641.61
IUPAC Name1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOCC(CN1CCCC1)OCCCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/C43H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-42-43(41-44-37-33-34-38-44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43H,3-10,15-16,21-42H2,1-2H3/b13-11+,14-12+,19-17+,20-18+
InChIKeyOCQRNKJCMCQWPB-WVZYQCMWSA-N
XLogP13.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 513.11
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-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine?
The IUPAC name of 1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine (CID 44517170) is 1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine.
What is the SMILES notation for 1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine?
The canonical SMILES for 1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine is CCCCC/C=C/C/C=C/CCCCCCCCOCC(CN1CCCC1)OCCCCCCCC/C=C/C/C=C/CCCCC.
What is the InChIKey of 1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine?
The InChIKey is OCQRNKJCMCQWPB-WVZYQCMWSA-N. The full InChI is InChI=1S/C43H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-42-43(41-44-37-33-34-38-44)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43H,3-10,15-16,21-42H2,1-2H3/b13-11+,14-12+,19-17+,20-18+.
What are the key properties of 1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine?
1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine has a molecular weight of 642.11 g/mol, XLogP of 13.11, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis[(9E,12E)-octadeca-9,12-dienoxy]propyl]pyrrolidine is sourced from PubChem (CID 44517170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).