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2,3-dimethoxy-5-methylbenzoic acid

CAT: 0127-OR1098298Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
5653-56-5
MDL Number
MFCD20638928
Smiles
C1c (cc (c (c1C (=O) O) OC) OC) C

Chemical Information

2,3-Dimethoxy-5-methylbenzoic acid
CAS Number5653-56-5
PubChem CID13050861
IUPAC Name2,3-dimethoxy-5-methylbenzoic acid
Molecular FormulaC10H12O4
Molecular Weight196.20
XLogP1.8
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity204
SMILES
CC1=CC(=C(C(=C1)OC)OC)C(=O)O
InChI
InChI=1S/C10H12O4/c1-6-4-7(10(11)12)9(14-3)8(5-6)13-2/h4-5H,1-3H3,(H,11,12)
InChIKey
NFUVUXRXOOLKFW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,3-Dimethoxy-5-methylbenzoic acid
CAS: 5653-56-5
CID: 13050861
Formula: C10H12O4
MW: 196.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight196.20
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass196.07355886
Monoisotopic Mass196.07355886
Topological Polar Surface Area55.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity204
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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