7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid

C21H39NO4 — CID 58804738

IUPAC7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid
SMILESCC(C)CCCC(O)CC[C@H]1CCCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H39NO4/c1-17(2)9-7-11-19(23)15-14-18-10-8-12-20(24)22(18)16-6-4-3-5-13-21(25)26/h17-19,23H,3-16H2,1-2H3,(H,25,26)/t18-,19?/m1/s1
InChIKeyJLRGLWBYYQOSOF-MRTLOADZSA-N
MW369.55 g/mol
LogP4.37
Rot. Bonds14

About 7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid

7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 58804738) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is 7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID58804738
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid
SMILESCC(C)CCCC(O)CC[C@H]1CCCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C21H39NO4/c1-17(2)9-7-11-19(23)15-14-18-10-8-12-20(24)22(18)16-6-4-3-5-13-21(25)26/h17-19,23H,3-16H2,1-2H3,(H,25,26)/t18-,19?/m1/s1
InChIKeyJLRGLWBYYQOSOF-MRTLOADZSA-N
XLogP4.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid with MolForge

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Related Compounds

tert-butyl (2S,4R)-4-hydroxy-2-(2-methylpropyl)-6-oxopiperidine-1-carboxylate
CID 91485138
tert-butyl (2S,6S)-2-(2-hydroxyethyl)-6-[(2R)-2-methyl-4-oxopentyl]piperidine-1-carboxylate
CID 134949805
7-[2-(3-Hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 9975509
7-[2-(3-Hydroxy-octyl)-6-oxo-piperidin-1-yl]-heptanoic acid methyl ester
CID 10044613
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
7-[Acetyl(4-hydroxynonyl)amino]-2-methylheptanoic acid
CID 21503935
7-[Acetyl(4-hydroxynonyl)amino]-2,2-dimethylheptanoic acid
CID 21503946
7-[Acetyl-(4-hydroxy-8-methylnonyl)amino]heptanoic acid
CID 21503953
7-[Acetyl(4-hydroxynonyl)amino]-3-methylheptanoic acid
CID 21503959
7-[Acetyl-(4-hydroxy-8,8-dimethylnonyl)amino]heptanoic acid
CID 21503965

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid (CID 58804738) is 7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid is CC(C)CCCC(O)CC[C@H]1CCCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is JLRGLWBYYQOSOF-MRTLOADZSA-N. The full InChI is InChI=1S/C21H39NO4/c1-17(2)9-7-11-19(23)15-14-18-10-8-12-20(24)22(18)16-6-4-3-5-13-21(25)26/h17-19,23H,3-16H2,1-2H3,(H,25,26)/t18-,19?/m1/s1.
What are the key properties of 7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 369.55 g/mol, XLogP of 4.37, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-(3-hydroxy-7-methyloctyl)-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 58804738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).