(3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine

C46H85NO2 — CID 71292989

IUPAC(3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine
SMILESCCCCCC=CCC=CCCCCCCCCCCOC[C@@H]1CNC[C@H]1COCCCCCCCCCCC=CCC=CCCCCC
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/t45-,46-/m0/s1
InChIKeyOMFOVMXAKZDPPK-ZYBCLOSLSA-N
MW684.19 g/mol
LogP14.04
Rot. Bonds38

About (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine

(3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine (PubChem CID 71292989) has the molecular formula C46H85NO2 and a molecular weight of 684.19 g/mol. Its IUPAC name is (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine
PubChem CID71292989
Molecular FormulaC46H85NO2
Molecular Weight684.19 g/mol
Exact Mass683.66
IUPAC Name(3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine
SMILESCCCCCC=CCC=CCCCCCCCCCCOC[C@@H]1CNC[C@H]1COCCCCCCCCCCC=CCC=CCCCCC
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/t45-,46-/m0/s1
InChIKeyOMFOVMXAKZDPPK-ZYBCLOSLSA-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 (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine?
The IUPAC name of (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine (CID 71292989) is (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine.
What is the SMILES notation for (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine?
The canonical SMILES for (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine is CCCCCC=CCC=CCCCCCCCCCCOC[C@@H]1CNC[C@H]1COCCCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine?
The InChIKey is OMFOVMXAKZDPPK-ZYBCLOSLSA-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/t45-,46-/m0/s1.
What are the key properties of (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine?
(3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)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 (3S,4S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidine is sourced from PubChem (CID 71292989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).