3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine

C42H81NO2 — CID 155264235

IUPAC3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine
SMILESC=C(CCCCCCCCC(CCCCCCCCCC)COC(=C)C1CCN(C)C1)OCCC(CCCCC)CCCCC
InChIInChI=1S/C42H81NO2/c1-7-10-13-14-15-16-20-25-30-41(37-45-39(5)42-32-34-43(6)36-42)31-26-21-18-17-19-24-27-38(4)44-35-33-40(28-22-11-8-2)29-23-12-9-3/h40-42H,4-5,7-37H2,1-3,6H3
InChIKeyUXYHLDLHXIBULM-UHFFFAOYSA-N
MW632.12 g/mol
LogP13.43
Rot. Bonds34

About 3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine

3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine (PubChem CID 155264235) has the molecular formula C42H81NO2 and a molecular weight of 632.12 g/mol. Its IUPAC name is 3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine
PubChem CID155264235
Molecular FormulaC42H81NO2
Molecular Weight632.12 g/mol
Exact Mass631.63
IUPAC Name3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine
SMILESC=C(CCCCCCCCC(CCCCCCCCCC)COC(=C)C1CCN(C)C1)OCCC(CCCCC)CCCCC
InChIInChI=1S/C42H81NO2/c1-7-10-13-14-15-16-20-25-30-41(37-45-39(5)42-32-34-43(6)36-42)31-26-21-18-17-19-24-27-38(4)44-35-33-40(28-22-11-8-2)29-23-12-9-3/h40-42H,4-5,7-37H2,1-3,6H3
InChIKeyUXYHLDLHXIBULM-UHFFFAOYSA-N
XLogP13.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.12
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996
bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
CID 138584015
(2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate
CID 155264091
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
CID 147371942
1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate
CID 155620866
6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate
CID 145422057
10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
CID 160930661
bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid
CID 158503536
bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate
CID 171604196
1-methyl-3-tridecan-7-ylpyrrolidine
CID 129157230
1-methyl-3-tetradecan-7-ylpyrrolidine
CID 166688622

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine?
The IUPAC name of 3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine (CID 155264235) is 3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine.
What is the SMILES notation for 3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine?
The canonical SMILES for 3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine is C=C(CCCCCCCCC(CCCCCCCCCC)COC(=C)C1CCN(C)C1)OCCC(CCCCC)CCCCC.
What is the InChIKey of 3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine?
The InChIKey is UXYHLDLHXIBULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H81NO2/c1-7-10-13-14-15-16-20-25-30-41(37-45-39(5)42-32-34-43(6)36-42)31-26-21-18-17-19-24-27-38(4)44-35-33-40(28-22-11-8-2)29-23-12-9-3/h40-42H,4-5,7-37H2,1-3,6H3.
What are the key properties of 3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine?
3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine has a molecular weight of 632.12 g/mol, XLogP of 13.43, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine is sourced from PubChem (CID 155264235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).