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3-Geranyl-4-methoxybenzoic acid

CAT: 0013-GTR19182669Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182669Size:5 mg
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Description
3-Geranyl-4-methoxybenzoic acid
CAS Number
246266-38-6
Smiles
COc1ccc (cc1C\C=C (/C) CC\C=C (\C) C) C (O) =O
Molecular Formula
C18H24O3
Molecular Weight
288.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Geranyl-4-methoxybenzoic acid

3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxybenzoic acid has been reported in Peperomia macrostachya and Piper aduncum with data available.

CAS Number246266-38-6
PubChem CID10517475
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzoic acid
Molecular FormulaC18H24O3
Molecular Weight288.4
XLogP5.2
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count21
Formal Charge0
Complexity391
SMILES
CC(=CCC/C(=C/CC1=C(C=CC(=C1)C(=O)O)OC)/C)C
InChI
InChI=1S/C18H24O3/c1-13(2)6-5-7-14(3)8-9-15-12-16(18(19)20)10-11-17(15)21-4/h6,8,10-12H,5,7,9H2,1-4H3,(H,19,20)/b14-8+
InChIKey
IHSAYXMNBDVWDA-RIYZIHGNSA-N
Chemical Structure
2D Structure
2D structure of 3-Geranyl-4-methoxybenzoic acid
CAS: 246266-38-6
CID: 10517475
Formula: C18H24O3
MW: 288.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight288.4
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass288.17254462
Monoisotopic Mass288.17254462
Topological Polar Surface Area46.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity391
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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