1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol

C43H79NO3 — CID 123212503

IUPAC1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol
SMILESCCCCCC=CCC=CCCCCCCCCOC1CN(CC(C)O)C[C@H]1OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C43H79NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46-42-39-44(38-41(3)45)40-43(42)47-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-43,45H,4-11,16-17,22-40H2,1-3H3/t41?,42-,43?/m1/s1
InChIKeyPWVNFZDYTKZZTK-RKMLJCJOSA-N
MW658.11 g/mol
LogP12.08
Rot. Bonds34

About 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol

1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol (PubChem CID 123212503) has the molecular formula C43H79NO3 and a molecular weight of 658.11 g/mol. Its IUPAC name is 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol
PubChem CID123212503
Molecular FormulaC43H79NO3
Molecular Weight658.11 g/mol
Exact Mass657.61
IUPAC Name1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol
SMILESCCCCCC=CCC=CCCCCCCCCOC1CN(CC(C)O)C[C@H]1OCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C43H79NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46-42-39-44(38-41(3)45)40-43(42)47-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-43,45H,4-11,16-17,22-40H2,1-3H3/t41?,42-,43?/m1/s1
InChIKeyPWVNFZDYTKZZTK-RKMLJCJOSA-N
XLogP12.08
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.11
LogP ≤ 512.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]propane-1,2-diol
CID 86699635
1-ethyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123371949
(3R)-1-methyl-3,4-bis(octadeca-9,12-dienoxy)pyrrolidine
CID 123974764
1-ethyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123669909
(3R,4R)-1-(3-methoxypropyl)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 134227574
3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide
CID 86682230
(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
1-methylsulfonyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-octoxypyrrolidine
CID 67517949
(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
CID 46220312
2-amino-1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]ethanone
CID 123967808

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol (CID 123212503) is 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol is CCCCCC=CCC=CCCCCCCCCOC1CN(CC(C)O)C[C@H]1OCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is PWVNFZDYTKZZTK-RKMLJCJOSA-N. The full InChI is InChI=1S/C43H79NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46-42-39-44(38-41(3)45)40-43(42)47-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-43,45H,4-11,16-17,22-40H2,1-3H3/t41?,42-,43?/m1/s1.
What are the key properties of 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol?
1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 658.11 g/mol, XLogP of 12.08, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3,4-bis(octadeca-9,12-dienoxy)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 123212503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).