(3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine

C38H73NO2 — CID 71293023

IUPAC(3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine
SMILESCCCCCCC=CCCCCCCCCOC[C@@H]1CNC[C@H]1COCCCCCCCCC=CCCCCCC
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/t37-,38-/m0/s1
InChIKeyIPUNHVUYNTUXAW-UWXQCODUSA-N
MW576.01 g/mol
LogP11.37
Rot. Bonds32

About (3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine

(3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine (PubChem CID 71293023) has the molecular formula C38H73NO2 and a molecular weight of 576.01 g/mol. Its IUPAC name is (3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine
PubChem CID71293023
Molecular FormulaC38H73NO2
Molecular Weight576.01 g/mol
Exact Mass575.56
IUPAC Name(3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine
SMILESCCCCCCC=CCCCCCCCCOC[C@@H]1CNC[C@H]1COCCCCCCCCC=CCCCCCC
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/t37-,38-/m0/s1
InChIKeyIPUNHVUYNTUXAW-UWXQCODUSA-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 (3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine?
The IUPAC name of (3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine (CID 71293023) is (3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine.
What is the SMILES notation for (3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine?
The canonical SMILES for (3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine is CCCCCCC=CCCCCCCCCOC[C@@H]1CNC[C@H]1COCCCCCCCCC=CCCCCCC.
What is the InChIKey of (3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine?
The InChIKey is IPUNHVUYNTUXAW-UWXQCODUSA-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/t37-,38-/m0/s1.
What are the key properties of (3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine?
(3S,4S)-3,4-bis(hexadec-9-enoxymethyl)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 (3S,4S)-3,4-bis(hexadec-9-enoxymethyl)pyrrolidine is sourced from PubChem (CID 71293023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).