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Bexarotene-13C4 Methyl Ester

CAT: 0926-DGA55948-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-DGA55948-01Size:25 mg
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CAS Number
153559-48-9
MDL Number
MFCD16620614
Smiles
CC1=CC2=C (C=C1C (=C) C3=CC=C (C=C3) C (=O) OC) C (CCC2 (C) C) (C) C
Molecular Formula
C25H30O2
Molecular Weight
366.48 g/mol
Controlled
No

Chemical Information

Methyl 4-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl)benzoate
CAS Number153559-48-9
PubChem CID10384066
IUPAC Namemethyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
Molecular FormulaC25H30O2
Molecular Weight362.5
XLogP7.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity565
SMILES
CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)OC)C(CCC2(C)C)(C)C
InChI
InChI=1S/C25H30O2/c1-16-14-21-22(25(5,6)13-12-24(21,3)4)15-20(16)17(2)18-8-10-19(11-9-18)23(26)27-7/h8-11,14-15H,2,12-13H2,1,3-7H3
InChIKey
VSMOGQLTPWIBNI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 4-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl)benzoate
CAS: 153559-48-9
CID: 10384066
Formula: C25H30O2
MW: 362.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.5
XLogP37.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass362.224580195
Monoisotopic Mass362.224580195
Topological Polar Surface Area26.3 Ų
Heavy Atom Count27
Formal Charge0
Complexity565
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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