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4- (2-Cyclohexenyloxy) benzoic acid

CAT: 0127-OR1004131-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1004131-01Size:100 mg
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CAS Number
7355-51-3
MDL Number
MFCD00152366
Purity
95%
Smiles
OC(=O)c1ccc(OC2CCCC=C2)cc1

Chemical Information

4-(2-Cyclohexenyloxy)benzoic acid
CAS Number7355-51-3
PubChem CID96210
IUPAC Name4-cyclohex-2-en-1-yloxybenzoic acid
Molecular FormulaC13H14O3
Molecular Weight218.25
XLogP2.9
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity264
SMILES
C1CC=CC(C1)OC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H14O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h2,4,6-9,11H,1,3,5H2,(H,14,15)
InChIKey
PDVBRFKIRWATOO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-Cyclohexenyloxy)benzoic acid
CAS: 7355-51-3
CID: 96210
Formula: C13H14O3
MW: 218.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight218.25
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass218.094294304
Monoisotopic Mass218.094294304
Topological Polar Surface Area46.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity264
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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