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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Schembl1285813, Dtxsid60862227, 5-methyl-2-(propan-2-yl)cyclohexyl ethoxyacetate

Molecular Formula

C₁₄H₂₆O₃

Molecular Weight

242.35 g/mol

InChI Key

DXGZIMYAPNIRHS-UHFFFAOYSA-N

1 2D Structure

Menglytate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5-methyl-2-propan-2-ylcyclohexyl) 2-ethoxyacetate

2.1.2 InChI

InChI=1S/C14H26O3/c1-5-16-9-14(15)17-13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3

2.1.3 InChI Key

DXGZIMYAPNIRHS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOCC(=O)OC1CC(CCC1C(C)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl1285813

2. Dtxsid60862227

3. 5-methyl-2-(propan-2-yl)cyclohexyl Ethoxyacetate

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₆O₃
Molecular Weight	242.35 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	242.18819469 g/mol
Monoisotopic Mass	242.18819469 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	238
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1