1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine

C42H77NO2 — CID 123371949

IUPAC1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
SMILESCCCCCC=CCC=CCCCCCCCCOC1CN(CC)CC1OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C42H77NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-41-39-43(6-3)40-42(41)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,41-42H,4-12,17-18,23-40H2,1-3H3
InChIKeySANVGMKHTNMHHJ-UHFFFAOYSA-N
MW628.08 g/mol
LogP12.72
Rot. Bonds33

About 1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine

1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine (PubChem CID 123371949) has the molecular formula C42H77NO2 and a molecular weight of 628.08 g/mol. Its IUPAC name is 1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine.

Molecular Properties

Compound Name1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
PubChem CID123371949
Molecular FormulaC42H77NO2
Molecular Weight628.08 g/mol
Exact Mass627.60
IUPAC Name1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
SMILESCCCCCC=CCC=CCCCCCCCCOC1CN(CC)CC1OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C42H77NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-41-39-43(6-3)40-42(41)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,41-42H,4-12,17-18,23-40H2,1-3H3
InChIKeySANVGMKHTNMHHJ-UHFFFAOYSA-N
XLogP12.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 512.72
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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Related Compounds

1-ethyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123669909
(3R)-1-methyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123974764
(3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 134227574
1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol
CID 123212503
3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol
CID 86699635
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123370037
(3R)-1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123409882
(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine
CID 71293134
(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
CID 46220312
1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
CID 67517949
cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
CID 134314198
3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide
CID 86682230

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine?
The IUPAC name of 1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine (CID 123371949) is 1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine.
What is the SMILES notation for 1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine?
The canonical SMILES for 1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine is CCCCCC=CCC=CCCCCCCCCOC1CN(CC)CC1OCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine?
The InChIKey is SANVGMKHTNMHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H77NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-41-39-43(6-3)40-42(41)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,41-42H,4-12,17-18,23-40H2,1-3H3.
What are the key properties of 1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine?
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine has a molecular weight of 628.08 g/mol, XLogP of 12.72, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine is sourced from PubChem (CID 123371949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).