(3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine

C38H73NO2 — CID 71293021

IUPAC(3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine
SMILESCCCCCC/C=C\CCCCCCCCOC[C@H]1CNC[C@@H]1COCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C38H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-35-37-33-39-34-38(37)36-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37-39H,3-12,17-36H2,1-2H3/b15-13-,16-14-/t37-,38-/m1/s1
InChIKeyIPUNHVUYNTUXAW-VBSURAKUSA-N
MW576.01 g/mol
LogP11.37
Rot. Bonds32

About (3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine

(3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine (PubChem CID 71293021) has the molecular formula C38H73NO2 and a molecular weight of 576.01 g/mol. Its IUPAC name is (3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine
PubChem CID71293021
Molecular FormulaC38H73NO2
Molecular Weight576.01 g/mol
Exact Mass575.56
IUPAC Name(3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine
SMILESCCCCCC/C=C\CCCCCCCCOC[C@H]1CNC[C@@H]1COCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C38H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-35-37-33-39-34-38(37)36-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37-39H,3-12,17-36H2,1-2H3/b15-13-,16-14-/t37-,38-/m1/s1
InChIKeyIPUNHVUYNTUXAW-VBSURAKUSA-N
XLogP11.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.01
LogP ≤ 511.37
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 (3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine?
The IUPAC name of (3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine (CID 71293021) is (3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine.
What is the SMILES notation for (3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine?
The canonical SMILES for (3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine is CCCCCC/C=C\CCCCCCCCOC[C@H]1CNC[C@@H]1COCCCCCCCC/C=C\CCCCCC.
What is the InChIKey of (3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine?
The InChIKey is IPUNHVUYNTUXAW-VBSURAKUSA-N. The full InChI is InChI=1S/C38H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-35-37-33-39-34-38(37)36-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37-39H,3-12,17-36H2,1-2H3/b15-13-,16-14-/t37-,38-/m1/s1.
What are the key properties of (3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine?
(3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine has a molecular weight of 576.01 g/mol, XLogP of 11.37, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine is sourced from PubChem (CID 71293021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).