1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate

C30H59NO3 — CID 155620866

IUPAC1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate
SMILESCCCCCCCCCCC(OCCC(CCCCC)CCCCC)OC(=O)C1CCN(C)C1
InChIInChI=1S/C30H59NO3/c1-5-8-11-12-13-14-15-18-21-29(34-30(32)28-22-24-31(4)26-28)33-25-23-27(19-16-9-6-2)20-17-10-7-3/h27-29H,5-26H2,1-4H3
InChIKeyBRSYAHAVGCHMJA-UHFFFAOYSA-N
MW481.81 g/mol
LogP8.52
Rot. Bonds23

About 1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate

1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate (PubChem CID 155620866) has the molecular formula C30H59NO3 and a molecular weight of 481.81 g/mol. Its IUPAC name is 1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate
PubChem CID155620866
Molecular FormulaC30H59NO3
Molecular Weight481.81 g/mol
Exact Mass481.45
IUPAC Name1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate
SMILESCCCCCCCCCCC(OCCC(CCCCC)CCCCC)OC(=O)C1CCN(C)C1
InChIInChI=1S/C30H59NO3/c1-5-8-11-12-13-14-15-18-21-29(34-30(32)28-22-24-31(4)26-28)33-25-23-27(19-16-9-6-2)20-17-10-7-3/h27-29H,5-26H2,1-4H3
InChIKeyBRSYAHAVGCHMJA-UHFFFAOYSA-N
XLogP8.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.81
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate
CID 155264091
nonan-2-yl 1-methylpiperidine-4-carboxylate
CID 174941700
bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
CID 138584015
2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996
6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate
CID 145422057
3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine
CID 155264235
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
CID 58069677
bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid
CID 158503536
methyl 1-hexylpyrrolidine-3-carboxylate
CID 79002814
ethyl 1-methylpyrrolidine-3-carboxylate
CID 21202735

Frequently Asked Questions

What is the IUPAC name of 1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate?
The IUPAC name of 1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate (CID 155620866) is 1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for 1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for 1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate is CCCCCCCCCCC(OCCC(CCCCC)CCCCC)OC(=O)C1CCN(C)C1.
What is the InChIKey of 1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate?
The InChIKey is BRSYAHAVGCHMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO3/c1-5-8-11-12-13-14-15-18-21-29(34-30(32)28-22-24-31(4)26-28)33-25-23-27(19-16-9-6-2)20-17-10-7-3/h27-29H,5-26H2,1-4H3.
What are the key properties of 1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate?
1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate has a molecular weight of 481.81 g/mol, XLogP of 8.52, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 155620866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).