(3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine

C46H85NO2 — CID 71292987

IUPAC(3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCOC[C@H]1CNC[C@@H]1COCCCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C46H85NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48-43-45-41-47-42-46(45)44-49-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-47H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t45-,46-/m1/s1
InChIKeyOMFOVMXAKZDPPK-UDMVTRPLSA-N
MW684.19 g/mol
LogP14.04
Rot. Bonds38

About (3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine

(3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine (PubChem CID 71292987) has the molecular formula C46H85NO2 and a molecular weight of 684.19 g/mol. Its IUPAC name is (3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine
PubChem CID71292987
Molecular FormulaC46H85NO2
Molecular Weight684.19 g/mol
Exact Mass683.66
IUPAC Name(3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCOC[C@H]1CNC[C@@H]1COCCCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C46H85NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48-43-45-41-47-42-46(45)44-49-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-47H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t45-,46-/m1/s1
InChIKeyOMFOVMXAKZDPPK-UDMVTRPLSA-N
XLogP14.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 514.04
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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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine?
The IUPAC name of (3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine (CID 71292987) is (3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine.
What is the SMILES notation for (3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine?
The canonical SMILES for (3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCCCOC[C@H]1CNC[C@@H]1COCCCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine?
The InChIKey is OMFOVMXAKZDPPK-UDMVTRPLSA-N. The full InChI is InChI=1S/C46H85NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48-43-45-41-47-42-46(45)44-49-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45-47H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t45-,46-/m1/s1.
What are the key properties of (3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine?
(3R,4R)-3,4-bis[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine has a molecular weight of 684.19 g/mol, XLogP of 14.04, 38 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[[(11Z,14Z)-icosa-11,14-dienoxy]methyl]pyrrolidine is sourced from PubChem (CID 71292987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).