2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate

C29H55NO4 — CID 147371942

IUPAC2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCCC(=O)OC)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C29H55NO4/c1-4-5-6-7-8-9-12-15-18-26(19-16-13-10-11-14-17-20-28(31)33-3)25-34-29(32)27-21-23-30(2)24-22-27/h26-27H,4-25H2,1-3H3
InChIKeyDJGRHLPMTAIACU-UHFFFAOYSA-N
MW481.76 g/mol
LogP7.31
Rot. Bonds21

About 2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate

2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate (PubChem CID 147371942) has the molecular formula C29H55NO4 and a molecular weight of 481.76 g/mol. Its IUPAC name is 2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
PubChem CID147371942
Molecular FormulaC29H55NO4
Molecular Weight481.76 g/mol
Exact Mass481.41
IUPAC Name2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCCC(=O)OC)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C29H55NO4/c1-4-5-6-7-8-9-12-15-18-26(19-16-13-10-11-14-17-20-28(31)33-3)25-34-29(32)27-21-23-30(2)24-22-27/h26-27H,4-25H2,1-3H3
InChIKeyDJGRHLPMTAIACU-UHFFFAOYSA-N
XLogP7.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.76
LogP ≤ 57.31
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

(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
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
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-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
2-octyldodecyl cyclopentanecarboxylate
CID 141463974
2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane
CID 159905305
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426

Frequently Asked Questions

What is the IUPAC name of 2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate?
The IUPAC name of 2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate (CID 147371942) is 2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for 2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate is CCCCCCCCCCC(CCCCCCCCC(=O)OC)COC(=O)C1CCN(C)CC1.
What is the InChIKey of 2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate?
The InChIKey is DJGRHLPMTAIACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO4/c1-4-5-6-7-8-9-12-15-18-26(19-16-13-10-11-14-17-20-28(31)33-3)25-34-29(32)27-21-23-30(2)24-22-27/h26-27H,4-25H2,1-3H3.
What are the key properties of 2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate?
2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate has a molecular weight of 481.76 g/mol, XLogP of 7.31, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 147371942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).