methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate

C15H29NO3 — CID 64745594

IUPACmethyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CCCOC1CCC(C)C(C)C1
InChIInChI=1S/C15H29NO3/c1-11-6-7-13(10-12(11)2)19-9-5-8-15(3,16)14(17)18-4/h11-13H,5-10,16H2,1-4H3
InChIKeyVVQWRHJTUSWHGN-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate

methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate (PubChem CID 64745594) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate
PubChem CID64745594
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Namemethyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CCCOC1CCC(C)C(C)C1
InChIInChI=1S/C15H29NO3/c1-11-6-7-13(10-12(11)2)19-9-5-8-15(3,16)14(17)18-4/h11-13H,5-10,16H2,1-4H3
InChIKeyVVQWRHJTUSWHGN-UHFFFAOYSA-N
XLogP2.50
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate?
The IUPAC name of methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate (CID 64745594) is methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate.
What is the SMILES notation for methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate?
The canonical SMILES for methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate is COC(=O)C(C)(N)CCCOC1CCC(C)C(C)C1.
What is the InChIKey of methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate?
The InChIKey is VVQWRHJTUSWHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-11-6-7-13(10-12(11)2)19-9-5-8-15(3,16)14(17)18-4/h11-13H,5-10,16H2,1-4H3.
What are the key properties of methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate?
methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate has a molecular weight of 271.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(3,4-dimethylcyclohexyl)oxy-2-methylpentanoate is sourced from PubChem (CID 64745594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).