(2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate

C44H85NO3 — CID 155264091

IUPAC(2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate
SMILESCCCCCCCCCCC(CCCCCC(=O)CCCC(CCCCCCCC)CCCCCCCC)COC(=O)C1CCN(C)C1
InChIInChI=1S/C44H85NO3/c1-5-8-11-14-17-18-21-25-31-41(39-48-44(47)42-36-37-45(4)38-42)32-26-22-27-34-43(46)35-28-33-40(29-23-19-15-12-9-6-2)30-24-20-16-13-10-7-3/h40-42H,5-39H2,1-4H3
InChIKeyACJACQMUFGKIDL-UHFFFAOYSA-N
MW676.17 g/mol
LogP13.44
Rot. Bonds36

About (2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate

(2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate (PubChem CID 155264091) has the molecular formula C44H85NO3 and a molecular weight of 676.17 g/mol. Its IUPAC name is (2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate
PubChem CID155264091
Molecular FormulaC44H85NO3
Molecular Weight676.17 g/mol
Exact Mass675.65
IUPAC Name(2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate
SMILESCCCCCCCCCCC(CCCCCC(=O)CCCC(CCCCCCCC)CCCCCCCC)COC(=O)C1CCN(C)C1
InChIInChI=1S/C44H85NO3/c1-5-8-11-14-17-18-21-25-31-41(39-48-44(47)42-36-37-45(4)38-42)32-26-22-27-34-43(46)35-28-33-40(29-23-19-15-12-9-6-2)30-24-20-16-13-10-7-3/h40-42H,5-39H2,1-4H3
InChIKeyACJACQMUFGKIDL-UHFFFAOYSA-N
XLogP13.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.17
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
CID 147371942
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid
CID 158503536
10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
CID 160930661
3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine
CID 155264235
6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate
CID 145422057
2-octyldodecyl cyclopentanecarboxylate
CID 141463974
1-(3-pentyloctoxy)undecyl 1-methylpyrrolidine-3-carboxylate
CID 155620866
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215

Frequently Asked Questions

What is the IUPAC name of (2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate?
The IUPAC name of (2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate (CID 155264091) is (2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for (2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for (2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate is CCCCCCCCCCC(CCCCCC(=O)CCCC(CCCCCCCC)CCCCCCCC)COC(=O)C1CCN(C)C1.
What is the InChIKey of (2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate?
The InChIKey is ACJACQMUFGKIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H85NO3/c1-5-8-11-14-17-18-21-25-31-41(39-48-44(47)42-36-37-45(4)38-42)32-26-22-27-34-43(46)35-28-33-40(29-23-19-15-12-9-6-2)30-24-20-16-13-10-7-3/h40-42H,5-39H2,1-4H3.
What are the key properties of (2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate?
(2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate has a molecular weight of 676.17 g/mol, XLogP of 13.44, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 155264091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).