2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate

C29H55NO3 — CID 169317529

IUPAC2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN1CCC(=O)CC1
InChIInChI=1S/C29H55NO3/c1-3-5-7-9-11-14-18-27(19-15-12-10-8-6-4-2)26-33-29(32)20-16-13-17-23-30-24-21-28(31)22-25-30/h27H,3-26H2,1-2H3
InChIKeyWDFNVTWXPMQBQI-UHFFFAOYSA-N
MW465.76 g/mol
LogP7.87
Rot. Bonds22

About 2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate

2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate (PubChem CID 169317529) has the molecular formula C29H55NO3 and a molecular weight of 465.76 g/mol. Its IUPAC name is 2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate.

Molecular Properties

Compound Name2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate
PubChem CID169317529
Molecular FormulaC29H55NO3
Molecular Weight465.76 g/mol
Exact Mass465.42
IUPAC Name2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN1CCC(=O)CC1
InChIInChI=1S/C29H55NO3/c1-3-5-7-9-11-14-18-27(19-15-12-10-8-6-4-2)26-33-29(32)20-16-13-17-23-30-24-21-28(31)22-25-30/h27H,3-26H2,1-2H3
InChIKeyWDFNVTWXPMQBQI-UHFFFAOYSA-N
XLogP7.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.76
LogP ≤ 57.87
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

[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
CID 164814001
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930

Frequently Asked Questions

What is the IUPAC name of 2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate?
The IUPAC name of 2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate (CID 169317529) is 2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate.
What is the SMILES notation for 2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate?
The canonical SMILES for 2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate is CCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN1CCC(=O)CC1.
What is the InChIKey of 2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate?
The InChIKey is WDFNVTWXPMQBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO3/c1-3-5-7-9-11-14-18-27(19-15-12-10-8-6-4-2)26-33-29(32)20-16-13-17-23-30-24-21-28(31)22-25-30/h27H,3-26H2,1-2H3.
What are the key properties of 2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate?
2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate has a molecular weight of 465.76 g/mol, XLogP of 7.87, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldecyl 6-(4-oxopiperidin-1-yl)hexanoate is sourced from PubChem (CID 169317529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).