4-tert-Butylcyclohexanecarboxylic acid

CAT: 0127-OR930649-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR930649-01Size:5 g

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CAS Number

5451-55-8

MDL Number

MFCD00042622

Purity

95%

Smiles

CC(C)(C)C1CCC(CC1)C(=O)O

Chemical Information

4-Tert-butylcyclohexane-1-carboxylic acid

Trans-4-tert-butylcyclohexanecarboxylic acid is a monocarboxylic acid that is cyclohexanecarboxylic acid substituted by a tert-butyl group at position 4 (the trans-stereoisomer). It has a role as a metabolite. It derives from a hydride of a cyclohexane.

CAS Number	5451-55-8
PubChem CID	136759
IUPAC Name	4-tert-butylcyclohexane-1-carboxylic acid
Molecular Formula	C11H20O2
Molecular Weight	184.27
XLogP	3.3
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	183

SMILES

CC(C)(C)C1CCC(CC1)C(=O)O

InChI

InChI=1S/C11H20O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)

InChIKey

QVQKEGYITJBHRQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5451-55-8

CID: 136759

Formula: C11H20O2

MW: 184.27

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	184.27
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	184.146329876
Monoisotopic Mass	184.146329876
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	183
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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433450-01	4-tert-Butylcyclohexanecarboxylic Acid
sc-485096	Trans-4-tert-Butylcyclohexanecarboxylic Acid
sc-484641	Cis-4-tert-Butylcyclohexanecarboxylic Acid
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4-tert-Butylcyclohexanecarboxylic acid

Chemical Information

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