(3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine

C37H71NO2 — CID 53497372

IUPAC(3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine
SMILESCCCCCC/C=C\CCCCCCCCO[C@@H]1CN(C)C[C@H]1OCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C37H71NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39-36-34-38(3)35-37(36)40-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14-17,36-37H,4-13,18-35H2,1-3H3/b16-14-,17-15-/t36-,37-/m1/s1
InChIKeySDLKJIMFLWBCHA-GJVMBIMVSA-N
MW561.98 g/mol
LogP11.22
Rot. Bonds30

About (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine

(3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine (PubChem CID 53497372) has the molecular formula C37H71NO2 and a molecular weight of 561.98 g/mol. Its IUPAC name is (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine
PubChem CID53497372
Molecular FormulaC37H71NO2
Molecular Weight561.98 g/mol
Exact Mass561.55
IUPAC Name(3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine
SMILESCCCCCC/C=C\CCCCCCCCO[C@@H]1CN(C)C[C@H]1OCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C37H71NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39-36-34-38(3)35-37(36)40-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14-17,36-37H,4-13,18-35H2,1-3H3/b16-14-,17-15-/t36-,37-/m1/s1
InChIKeySDLKJIMFLWBCHA-GJVMBIMVSA-N
XLogP11.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.98
LogP ≤ 511.22
H-Bond Donors ≤ 50
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]-1-methylpyrrolidine?
The IUPAC name of (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine (CID 53497372) is (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine.
What is the SMILES notation for (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine?
The canonical SMILES for (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine is CCCCCC/C=C\CCCCCCCCO[C@@H]1CN(C)C[C@H]1OCCCCCCCC/C=C\CCCCCC.
What is the InChIKey of (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine?
The InChIKey is SDLKJIMFLWBCHA-GJVMBIMVSA-N. The full InChI is InChI=1S/C37H71NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39-36-34-38(3)35-37(36)40-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14-17,36-37H,4-13,18-35H2,1-3H3/b16-14-,17-15-/t36-,37-/m1/s1.
What are the key properties of (3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine?
(3R,4R)-3,4-bis[(Z)-hexadec-9-enoxy]-1-methylpyrrolidine has a molecular weight of 561.98 g/mol, XLogP of 11.22, 30 rotatable bonds, 0 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]-1-methylpyrrolidine is sourced from PubChem (CID 53497372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).