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4- (Cyclohexylmethyl) benzoic acid

CAT: 0127-OR1092932-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1092932-01Size:250 mg
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CAS Number
57439-04-0
MDL Number
MFCD02296032
Purity
95%
Smiles
C (c1ccc (C (=O) O) cc1) C1CCCCC1

Chemical Information

4-(Cyclohexylmethyl)benzoic acid
CAS Number57439-04-0
PubChem CID42628641
IUPAC Name4-(cyclohexylmethyl)benzoic acid
Molecular FormulaC14H18O2
Molecular Weight218.29
XLogP5.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity223
SMILES
C1CCC(CC1)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H18O2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,15,16)
InChIKey
XKURNMZVNIYXLO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Cyclohexylmethyl)benzoic acid
CAS: 57439-04-0
CID: 42628641
Formula: C14H18O2
MW: 218.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight218.29
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass218.130679813
Monoisotopic Mass218.130679813
Topological Polar Surface Area37.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity223
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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