6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid

C16H31NO3 — CID 64728640

IUPAC6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid
SMILESCNC(C)(CCCCOC1CC(C)CC(C)C1)C(=O)O
InChIInChI=1S/C16H31NO3/c1-12-9-13(2)11-14(10-12)20-8-6-5-7-16(3,17-4)15(18)19/h12-14,17H,5-11H2,1-4H3,(H,18,19)
InChIKeyODVZJVUCDLMTTI-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.06
Rot. Bonds8

About 6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid

6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid (PubChem CID 64728640) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid
PubChem CID64728640
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid
SMILESCNC(C)(CCCCOC1CC(C)CC(C)C1)C(=O)O
InChIInChI=1S/C16H31NO3/c1-12-9-13(2)11-14(10-12)20-8-6-5-7-16(3,17-4)15(18)19/h12-14,17H,5-11H2,1-4H3,(H,18,19)
InChIKeyODVZJVUCDLMTTI-UHFFFAOYSA-N
XLogP3.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(methylamino)-5-(oxetan-3-yloxy)pentanoic acid
CID 102607418
2-methyl-2-(methylamino)-5-(oxolan-3-yloxy)pentanoic acid
CID 63557693
2-methyl-2-(methylamino)pentadecanoic acid
CID 90221334
2-methyl-2-(methylamino)nonanoic acid
CID 43753674
2-(cyclopropylamino)-6-(3,5-dimethylcyclohexyl)oxy-2-methylhexan-1-ol
CID 64807530
methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate
CID 64746965
5-(3-methylcyclobutyl)oxypentan-1-ol
CID 134489229
(2R)-2-methyl-2-(methylamino)dec-9-enoic acid
CID 131871099
2-methyl-2-(methylamino)-6-pentan-2-yloxyhexanoic acid
CID 102984383
2-(cyclopropylamino)-5-(3,5-dimethylcyclohexyl)oxy-2-methylpentan-1-ol
CID 64808158
2-[(3,5-dimethylcyclohexyl)amino]-2-methylpentanoic acid
CID 64728456
2-methyl-2-(methylamino)-5-(4,4,4-trifluorobutoxy)pentanoic acid
CID 82793311

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid?
The IUPAC name of 6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid (CID 64728640) is 6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid.
What is the SMILES notation for 6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid?
The canonical SMILES for 6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid is CNC(C)(CCCCOC1CC(C)CC(C)C1)C(=O)O.
What is the InChIKey of 6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid?
The InChIKey is ODVZJVUCDLMTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-12-9-13(2)11-14(10-12)20-8-6-5-7-16(3,17-4)15(18)19/h12-14,17H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid?
6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid has a molecular weight of 285.43 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid is sourced from PubChem (CID 64728640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).