2-Methyl-2-propanyl 4-chloro-2-methylcyclohexanecarboxylate

CAT: 0063-90026739Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0063-90026739Size:25 mg

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CAS Number

12002-53-8

Chemical Information

Trimedlure

structure given in first source

CAS Number	12002-53-8
PubChem CID	546164
IUPAC Name	tert-butyl 4-chloro-2-methylcyclohexane-1-carboxylate
Molecular Formula	C12H21ClO2
Molecular Weight	232.74
XLogP	3.4
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	232

SMILES

CC1CC(CCC1C(=O)OC(C)(C)C)Cl

InChI

InChI=1S/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3

InChIKey

APMORJJNVZMVQK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 12002-53-8

CID: 546164

Formula: C12H21ClO2

MW: 232.74

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	232.74
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	232.1230076
Monoisotopic Mass	232.1230076
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	232
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
Compound Is Canonicalized	Yes

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