(3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine

C42H77NO2 — CID 123627919

IUPAC(3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine
SMILESCCCCCC=CCC=CCCCCCCCCOCC1CNC[C@H]1COCCCCCCCCC=CCC=CCCCCC
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/t41-,42?/m0/s1
InChIKeyUDVXTEJDVIUFHA-DYJLHVNUSA-N
MW628.08 g/mol
LogP12.48
Rot. Bonds34

About (3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine

(3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine (PubChem CID 123627919) has the molecular formula C42H77NO2 and a molecular weight of 628.08 g/mol. Its IUPAC name is (3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine
PubChem CID123627919
Molecular FormulaC42H77NO2
Molecular Weight628.08 g/mol
Exact Mass627.60
IUPAC Name(3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine
SMILESCCCCCC=CCC=CCCCCCCCCOCC1CNC[C@H]1COCCCCCCCCC=CCC=CCCCCC
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/t41-,42?/m0/s1
InChIKeyUDVXTEJDVIUFHA-DYJLHVNUSA-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

(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 86699633
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate
CID 89427391
4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol
CID 138620632
(Z)-1-butoxyheptadec-8-ene
CID 87205101
cis-(1S,2R)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]cyclopentane
CID 134314198
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite
CID 88726747
(3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine
CID 123532636
(2S)-2,3-diamino-1-[(3S)-3,4-bis(icosa-11,14-dienoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 123377526

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine?
The IUPAC name of (3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine (CID 123627919) is (3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine.
What is the SMILES notation for (3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine?
The canonical SMILES for (3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine is CCCCCC=CCC=CCCCCCCCCOCC1CNC[C@H]1COCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of (3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine?
The InChIKey is UDVXTEJDVIUFHA-DYJLHVNUSA-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/t41-,42?/m0/s1.
What are the key properties of (3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine?
(3S)-3,4-bis(octadeca-9,12-dienoxymethyl)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 (3S)-3,4-bis(octadeca-9,12-dienoxymethyl)pyrrolidine is sourced from PubChem (CID 123627919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).