(3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine

C41H75NO2 — CID 46220204

IUPAC(3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1CN(C)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C41H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-40-38-42(3)39-41(40)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,40-41H,4-11,16-17,22-39H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t40-,41-/m1/s1
InChIKeyJEQBUOLEJUHINR-YRDXJVSVSA-N
MW614.06 g/mol
LogP12.33
Rot. Bonds32

About (3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine

(3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine (PubChem CID 46220204) has the molecular formula C41H75NO2 and a molecular weight of 614.06 g/mol. Its IUPAC name is (3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
PubChem CID46220204
Molecular FormulaC41H75NO2
Molecular Weight614.06 g/mol
Exact Mass613.58
IUPAC Name(3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1CN(C)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C41H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-40-38-42(3)39-41(40)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,40-41H,4-11,16-17,22-39H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t40-,41-/m1/s1
InChIKeyJEQBUOLEJUHINR-YRDXJVSVSA-N
XLogP12.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 512.33
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 (3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?
The IUPAC name of (3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine (CID 46220204) is (3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine.
What is the SMILES notation for (3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?
The canonical SMILES for (3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1CN(C)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?
The InChIKey is JEQBUOLEJUHINR-YRDXJVSVSA-N. The full InChI is InChI=1S/C41H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-40-38-42(3)39-41(40)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,40-41H,4-11,16-17,22-39H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t40-,41-/m1/s1.
What are the key properties of (3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine?
(3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine has a molecular weight of 614.06 g/mol, XLogP of 12.33, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine is sourced from PubChem (CID 46220204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).