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

C36H69NO2 — CID 53495676

IUPAC(3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]pyrrolidine
SMILESCCCCCC/C=C\CCCCCCCCO[C@@H]1CNC[C@H]1OCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C36H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-35-33-37-34-36(35)39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-37H,3-12,17-34H2,1-2H3/b15-13-,16-14-/t35-,36-/m1/s1
InChIKeyTUKARQDCKVHFLA-VSQPZENTSA-N
MW547.95 g/mol
LogP10.87
Rot. Bonds30

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

(3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]pyrrolidine (PubChem CID 53495676) has the molecular formula C36H69NO2 and a molecular weight of 547.95 g/mol. Its IUPAC name is (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]pyrrolidine
PubChem CID53495676
Molecular FormulaC36H69NO2
Molecular Weight547.95 g/mol
Exact Mass547.53
IUPAC Name(3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]pyrrolidine
SMILESCCCCCC/C=C\CCCCCCCCO[C@@H]1CNC[C@H]1OCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C36H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-35-33-37-34-36(35)39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-37H,3-12,17-34H2,1-2H3/b15-13-,16-14-/t35-,36-/m1/s1
InChIKeyTUKARQDCKVHFLA-VSQPZENTSA-N
XLogP10.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.95
LogP ≤ 510.87
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]pyrrolidine?
The IUPAC name of (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]pyrrolidine (CID 53495676) is (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]pyrrolidine.
What is the SMILES notation for (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]pyrrolidine?
The canonical SMILES for (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]pyrrolidine is CCCCCC/C=C\CCCCCCCCO[C@@H]1CNC[C@H]1OCCCCCCCC/C=C\CCCCCC.
What is the InChIKey of (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]pyrrolidine?
The InChIKey is TUKARQDCKVHFLA-VSQPZENTSA-N. The full InChI is InChI=1S/C36H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-35-33-37-34-36(35)39-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-37H,3-12,17-34H2,1-2H3/b15-13-,16-14-/t35-,36-/m1/s1.
What are the key properties of (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]pyrrolidine?
(3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]pyrrolidine has a molecular weight of 547.95 g/mol, XLogP of 10.87, 30 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]pyrrolidine is sourced from PubChem (CID 53495676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).