(3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine

C32H61NO2 — CID 123532636

IUPAC(3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine
SMILESCCCCC=CCCCCCCCCOC1CNC[C@H]1OCCCCCCCCC=CCCCC
InChIInChI=1S/C32H61NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-31-29-33-30-32(31)35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,31-33H,3-8,13-30H2,1-2H3/t31-,32?/m1/s1
InChIKeyWWJZCFUVHQPKBU-XGDNGBMYSA-N
MW491.85 g/mol
LogP9.31
Rot. Bonds26

About (3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine

(3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine (PubChem CID 123532636) has the molecular formula C32H61NO2 and a molecular weight of 491.85 g/mol. Its IUPAC name is (3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine.

Molecular Properties

Compound Name(3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine
PubChem CID123532636
Molecular FormulaC32H61NO2
Molecular Weight491.85 g/mol
Exact Mass491.47
IUPAC Name(3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine
SMILESCCCCC=CCCCCCCCCOC1CNC[C@H]1OCCCCCCCCC=CCCCC
InChIInChI=1S/C32H61NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-31-29-33-30-32(31)35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,31-33H,3-8,13-30H2,1-2H3/t31-,32?/m1/s1
InChIKeyWWJZCFUVHQPKBU-XGDNGBMYSA-N
XLogP9.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.85
LogP ≤ 59.31
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

(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 86699633
(3R)-1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123409882
1-methyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123370037
(3R,4R)-3,4-bis(icos-11-enoxy)-1-methylpyrrolidine
CID 71293134
cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
CID 134314198
1-ethyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123669909
(3S,4S)-4-pentoxypyrrolidin-3-ol
CID 70454263
(3R)-1-methyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123974764
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123371949
(3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine
CID 123627919
(1S,2R,4R)-4-methyl-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclohexane
CID 170018388
4-methyl-3-octoxypiperidine
CID 102954063

Frequently Asked Questions

What is the IUPAC name of (3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine?
The IUPAC name of (3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine (CID 123532636) is (3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine.
What is the SMILES notation for (3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine?
The canonical SMILES for (3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine is CCCCC=CCCCCCCCCOC1CNC[C@H]1OCCCCCCCCC=CCCCC.
What is the InChIKey of (3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine?
The InChIKey is WWJZCFUVHQPKBU-XGDNGBMYSA-N. The full InChI is InChI=1S/C32H61NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-31-29-33-30-32(31)35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,31-33H,3-8,13-30H2,1-2H3/t31-,32?/m1/s1.
What are the key properties of (3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine?
(3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine has a molecular weight of 491.85 g/mol, XLogP of 9.31, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine is sourced from PubChem (CID 123532636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).