2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate

C41H79NO4 — CID 138583996

IUPAC2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C41H79NO4/c1-5-8-11-12-13-14-17-22-27-38(36-46-41(44)39-30-33-42(4)34-31-39)28-23-18-15-16-19-24-29-40(43)45-35-32-37(25-20-9-6-2)26-21-10-7-3/h37-39H,5-36H2,1-4H3
InChIKeyJMCDZNNKPXAYBZ-UHFFFAOYSA-N
MW650.09 g/mol
LogP11.85
Rot. Bonds32

About 2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate

2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate (PubChem CID 138583996) has the molecular formula C41H79NO4 and a molecular weight of 650.09 g/mol. Its IUPAC name is 2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
PubChem CID138583996
Molecular FormulaC41H79NO4
Molecular Weight650.09 g/mol
Exact Mass649.60
IUPAC Name2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C41H79NO4/c1-5-8-11-12-13-14-17-22-27-38(36-46-41(44)39-30-33-42(4)34-31-39)28-23-18-15-16-19-24-29-40(43)45-35-32-37(25-20-9-6-2)26-21-10-7-3/h37-39H,5-36H2,1-4H3
InChIKeyJMCDZNNKPXAYBZ-UHFFFAOYSA-N
XLogP11.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.09
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
CID 138584015
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
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
2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
CID 147371942
(2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate
CID 155264091
6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate
CID 145422057
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate
CID 171604196
3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine
CID 155264235

Frequently Asked Questions

What is the IUPAC name of 2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate?
The IUPAC name of 2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate (CID 138583996) is 2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for 2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for 2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate is CCCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)COC(=O)C1CCN(C)CC1.
What is the InChIKey of 2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate?
The InChIKey is JMCDZNNKPXAYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79NO4/c1-5-8-11-12-13-14-17-22-27-38(36-46-41(44)39-30-33-42(4)34-31-39)28-23-18-15-16-19-24-29-40(43)45-35-32-37(25-20-9-6-2)26-21-10-7-3/h37-39H,5-36H2,1-4H3.
What are the key properties of 2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate?
2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate has a molecular weight of 650.09 g/mol, XLogP of 11.85, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 138583996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).