methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate

C16H31NO3 — CID 64746965

IUPACmethyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate
SMILESCNC(C)(CCCOC1CCC(C)C(C)C1)C(=O)OC
InChIInChI=1S/C16H31NO3/c1-12-7-8-14(11-13(12)2)20-10-6-9-16(3,17-4)15(18)19-5/h12-14,17H,6-11H2,1-5H3
InChIKeyXNWICBPGQFJQEK-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.76
Rot. Bonds7

About methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate

methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate (PubChem CID 64746965) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate
PubChem CID64746965
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Namemethyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate
SMILESCNC(C)(CCCOC1CCC(C)C(C)C1)C(=O)OC
InChIInChI=1S/C16H31NO3/c1-12-7-8-14(11-13(12)2)20-10-6-9-16(3,17-4)15(18)19-5/h12-14,17H,6-11H2,1-5H3
InChIKeyXNWICBPGQFJQEK-UHFFFAOYSA-N
XLogP2.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.76
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

methyl 3-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)propanoate
CID 64746760
methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate
CID 64745594
6-(3,4-dimethylcyclohexyl)oxy-2-(ethylamino)-2-methylhexanamide
CID 64746944
methyl 4-(4,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)butanoate
CID 114342006
6-(3,5-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)hexanoic acid
CID 64728640
2-(cyclopropylamino)-4-(3,4-dimethylcyclohexyl)oxy-2-methylbutanamide
CID 64744615
6-(3,4-dimethylcyclohexyl)oxyhexanoic acid
CID 64747074
methyl 2-amino-2-cyclopropyl-3-(3,4-dimethylcyclohexyl)oxypropanoate
CID 64747155
2-methyl-2-(methylamino)-5-(oxetan-3-yloxy)pentanoic acid
CID 102607418
methyl 6-(cyclohexylmethoxy)-2-methyl-2-(methylamino)hexanoate
CID 62381935
6-(3,4-dimethylcyclohexyl)oxy-2,2-dimethylhexan-1-amine
CID 106708691
6-(3,4-dimethylcyclohexyl)oxy-2,2-dimethylhexanimidamide
CID 106712451

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate (CID 64746965) is methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate is CNC(C)(CCCOC1CCC(C)C(C)C1)C(=O)OC.
What is the InChIKey of methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate?
The InChIKey is XNWICBPGQFJQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-12-7-8-14(11-13(12)2)20-10-6-9-16(3,17-4)15(18)19-5/h12-14,17H,6-11H2,1-5H3.
What are the key properties of methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate?
methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate has a molecular weight of 285.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 64746965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).