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

C42H77NO2 — CID 71292894

IUPAC(3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@H]1CNC[C@@H]1COCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-39-41-37-43-38-42(41)40-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-43H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t41-,42-/m1/s1
InChIKeyUDVXTEJDVIUFHA-XWAAZOOPSA-N
MW628.08 g/mol
LogP12.48
Rot. Bonds34

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

(3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine (PubChem CID 71292894) has the molecular formula C42H77NO2 and a molecular weight of 628.08 g/mol. Its IUPAC name is (3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine
PubChem CID71292894
Molecular FormulaC42H77NO2
Molecular Weight628.08 g/mol
Exact Mass627.60
IUPAC Name(3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@H]1CNC[C@@H]1COCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-39-41-37-43-38-42(41)40-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-43H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t41-,42-/m1/s1
InChIKeyUDVXTEJDVIUFHA-XWAAZOOPSA-N
XLogP12.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 512.48
H-Bond Donors ≤ 51
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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Related Compounds

CID 53497382
CID 53497382
CID 53497394
CID 53497394
CID 68562397
CID 68562397
CID 68562400
CID 68562400
CID 71292895
CID 71292895
CID 71292977
CID 71292977
CID 71292979
CID 71292979
CID 71292987
CID 71292987
CID 71292989
CID 71292989
CID 71293021
CID 71293021
CID 71293022
CID 71293022
CID 71293023
CID 71293023

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine?
The IUPAC name of (3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine (CID 71292894) is (3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine.
What is the SMILES notation for (3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine?
The canonical SMILES for (3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCOC[C@H]1CNC[C@@H]1COCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine?
The InChIKey is UDVXTEJDVIUFHA-XWAAZOOPSA-N. The full InChI is InChI=1S/C42H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-39-41-37-43-38-42(41)40-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-43H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t41-,42-/m1/s1.
What are the key properties of (3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine?
(3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine has a molecular weight of 628.08 g/mol, XLogP of 12.48, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine is sourced from PubChem (CID 71292894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).