1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine

C40H77NO2 — CID 44520689

IUPAC1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine
SMILESCCCCCC/C=C/CCCCCCCCOCC(CCN1CCCC1)OCCCCCCCC/C=C/CCCCCC
InChIInChI=1S/C40H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-42-39-40(33-36-41-34-29-30-35-41)43-38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,40H,3-12,17-39H2,1-2H3/b15-13+,16-14+
InChIKeyCOALLAMOVNPUHB-WXUKJITCSA-N
MW604.06 g/mol
LogP12.39
Rot. Bonds34

About 1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine

1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine (PubChem CID 44520689) has the molecular formula C40H77NO2 and a molecular weight of 604.06 g/mol. Its IUPAC name is 1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine.

Molecular Properties

Compound Name1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine
PubChem CID44520689
Molecular FormulaC40H77NO2
Molecular Weight604.06 g/mol
Exact Mass603.60
IUPAC Name1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine
SMILESCCCCCC/C=C/CCCCCCCCOCC(CCN1CCCC1)OCCCCCCCC/C=C/CCCCCC
InChIInChI=1S/C40H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-42-39-40(33-36-41-34-29-30-35-41)43-38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,40H,3-12,17-39H2,1-2H3/b15-13+,16-14+
InChIKeyCOALLAMOVNPUHB-WXUKJITCSA-N
XLogP12.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.06
LogP ≤ 512.39
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 1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine?
The IUPAC name of 1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine (CID 44520689) is 1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine.
What is the SMILES notation for 1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine?
The canonical SMILES for 1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine is CCCCCC/C=C/CCCCCCCCOCC(CCN1CCCC1)OCCCCCCCC/C=C/CCCCCC.
What is the InChIKey of 1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine?
The InChIKey is COALLAMOVNPUHB-WXUKJITCSA-N. The full InChI is InChI=1S/C40H77NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-37-42-39-40(33-36-41-34-29-30-35-41)43-38-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,40H,3-12,17-39H2,1-2H3/b15-13+,16-14+.
What are the key properties of 1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine?
1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine has a molecular weight of 604.06 g/mol, XLogP of 12.39, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis[(E)-hexadec-9-enoxy]butyl]pyrrolidine is sourced from PubChem (CID 44520689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).