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

C39H75NO2 — CID 53497394

IUPAC(3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine
SMILESCCCCCC/C=C\CCCCCCCCOC[C@@H]1CN(C)C[C@H]1COCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C39H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-41-36-38-34-40(3)35-39(38)37-42-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14-17,38-39H,4-13,18-37H2,1-3H3/b16-14-,17-15-/t38-,39-/m0/s1
InChIKeyZXRCCEPQXIESOM-BHPLGYCWSA-N
MW590.03 g/mol
LogP11.71
Rot. Bonds32

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

(3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine (PubChem CID 53497394) has the molecular formula C39H75NO2 and a molecular weight of 590.03 g/mol. Its IUPAC name is (3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine
PubChem CID53497394
Molecular FormulaC39H75NO2
Molecular Weight590.03 g/mol
Exact Mass589.58
IUPAC Name(3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine
SMILESCCCCCC/C=C\CCCCCCCCOC[C@@H]1CN(C)C[C@H]1COCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C39H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-41-36-38-34-40(3)35-39(38)37-42-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14-17,38-39H,4-13,18-37H2,1-3H3/b16-14-,17-15-/t38-,39-/m0/s1
InChIKeyZXRCCEPQXIESOM-BHPLGYCWSA-N
XLogP11.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.03
LogP ≤ 511.71
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 (3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine?
The IUPAC name of (3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine (CID 53497394) is (3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine.
What is the SMILES notation for (3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine?
The canonical SMILES for (3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine is CCCCCC/C=C\CCCCCCCCOC[C@@H]1CN(C)C[C@H]1COCCCCCCCC/C=C\CCCCCC.
What is the InChIKey of (3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine?
The InChIKey is ZXRCCEPQXIESOM-BHPLGYCWSA-N. The full InChI is InChI=1S/C39H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-41-36-38-34-40(3)35-39(38)37-42-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14-17,38-39H,4-13,18-37H2,1-3H3/b16-14-,17-15-/t38-,39-/m0/s1.
What are the key properties of (3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine?
(3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine has a molecular weight of 590.03 g/mol, XLogP of 11.71, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-bis[[(Z)-hexadec-9-enoxy]methyl]-1-methylpyrrolidine is sourced from PubChem (CID 53497394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).