2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate

C41H77NO4 — CID 138598884

IUPAC2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate
SMILESCCCC/C=C(\CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCCCC)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C41H77NO4/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/h25,38-39H,5-24,26-36H2,1-4H3/b37-25+
InChIKeyDMZAIIXVXPGXKI-AUGOTPMTSA-N
MW648.07 g/mol
LogP11.77
Rot. Bonds31

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

2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate (PubChem CID 138598884) has the molecular formula C41H77NO4 and a molecular weight of 648.07 g/mol. Its IUPAC name is 2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate
PubChem CID138598884
Molecular FormulaC41H77NO4
Molecular Weight648.07 g/mol
Exact Mass647.59
IUPAC Name2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate
SMILESCCCC/C=C(\CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCCCC)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C41H77NO4/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/h25,38-39H,5-24,26-36H2,1-4H3/b37-25+
InChIKeyDMZAIIXVXPGXKI-AUGOTPMTSA-N
XLogP11.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.07
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate?
The IUPAC name of 2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate (CID 138598884) is 2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for 2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for 2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate is CCCC/C=C(\CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCCCC)COC(=O)C1CCN(C)CC1.
What is the InChIKey of 2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate?
The InChIKey is DMZAIIXVXPGXKI-AUGOTPMTSA-N. The full InChI is InChI=1S/C41H77NO4/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/h25,38-39H,5-24,26-36H2,1-4H3/b37-25+.
What are the key properties of 2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate?
2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate has a molecular weight of 648.07 g/mol, XLogP of 11.77, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-oxo-9-[(E)-3-pentyloct-3-enoxy]nonyl]dodecyl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 138598884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).