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Methyl 2-[2-(2-methoxy-1,1-dimethyl-2-oxoethyl)cyclohexyl]-2-methylpropanoate

PubChem CID
4690387
Structure
Methyl 2-[2-(2-methoxy-1,1-dimethyl-2-oxoethyl)cyclohexyl]-2-methylpropanoate_small.png
Methyl 2-[2-(2-methoxy-1,1-dimethyl-2-oxoethyl)cyclohexyl]-2-methylpropanoate_3D_Structure.png
Molecular Formula
Synonyms
  • methyl 2-[2-(2-methoxy-1,1-dimethyl-2-oxoethyl)cyclohexyl]-2-methylpropanoate
  • methyl 2-[2-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexyl]-2-methylpropanoate
  • AE-562/12222792
Molecular Weight
284.39 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-09-16
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Methyl 2-[2-(2-methoxy-1,1-dimethyl-2-oxoethyl)cyclohexyl]-2-methylpropanoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[2-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexyl]-2-methylpropanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C16H28O4/c1-15(2,13(17)19-5)11-9-7-8-10-12(11)16(3,4)14(18)20-6/h11-12H,7-10H2,1-6H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

PYLMEMVZLZRHIX-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC(C)(C1CCCCC1C(C)(C)C(=O)OC)C(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H28O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.39 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
284.19875937 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
284.19875937 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
52.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
335
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Information Sources

CONTENTS