methyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate

C21H39NO4 — CID 10044613

IUPACmethyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate
SMILESCCCCCC(O)CCC1CCCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H39NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h18-19,23H,3-17H2,1-2H3
InChIKeyIXEIZFAIHUEVJR-UHFFFAOYSA-N
MW369.55 g/mol
LogP4.21
Rot. Bonds14

About methyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate

methyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate (PubChem CID 10044613) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is methyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate
PubChem CID10044613
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Namemethyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate
SMILESCCCCCC(O)CCC1CCCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H39NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h18-19,23H,3-17H2,1-2H3
InChIKeyIXEIZFAIHUEVJR-UHFFFAOYSA-N
XLogP4.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(3-Hydroxyoctyl)-5-oxopyrrolidin-1-YL]heptanoic acid
CID 44269516
7-[(S)-2-(3-Hydroxy-octyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269486
7-[(R)-2-(3-Hydroxy-octyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269464
7-[Acetyl(4-hydroxynonyl)amino]heptanoic acid
CID 21503929
tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate
CID 24866088
7-[2-(3-Hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 9975509
7-[2-Oxo-6-(3-oxooctyl)-piperidin-1-yl]-heptanoic acid methyl ester
CID 10021899
7-[2-Oxo-6-(3-oxooctyl)piperidin-1-yl]heptanoic acid
CID 10043659
7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 11210470
7-[(R)-2-(3-Hydroxy-octyl)-6-oxo-piperidin-1-yl]-heptanoic acid methyl ester
CID 11406036
Ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate
CID 20563091
Ethyl 7-[1-(3-hydroxyoctyl)-3,6-dioxopiperidin-2-yl]heptanoate
CID 20563114

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate (CID 10044613) is methyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate is CCCCCC(O)CCC1CCCC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate?
The InChIKey is IXEIZFAIHUEVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO4/c1-3-4-7-12-19(23)16-15-18-11-10-13-20(24)22(18)17-9-6-5-8-14-21(25)26-2/h18-19,23H,3-17H2,1-2H3.
What are the key properties of methyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate?
methyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate has a molecular weight of 369.55 g/mol, XLogP of 4.21, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoate is sourced from PubChem (CID 10044613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).