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82511-11-3 | 6-hydroxy-3,4-dimethoxy-6-(3-methylbut-3-en-1-ynyl)cyclohexa-2,4-dien-1-one
CAS No: 82511-11-3 Catalog No: AG0057OD MDL No:
Product Description
Catalog Number:
AG0057OD
Chemical Name:
6-hydroxy-3,4-dimethoxy-6-(3-methylbut-3-en-1-ynyl)cyclohexa-2,4-dien-1-one
CAS Number:
82511-11-3
Molecular Formula:
C13H14O4
Molecular Weight:
234.2479
IUPAC Name:
6-hydroxy-3,4-dimethoxy-6-(3-methylbut-3-en-1-ynyl)cyclohexa-2,4-dien-1-one
InChI:
InChI=1S/C13H14O4/c1-9(2)5-6-13(15)8-11(17-4)10(16-3)7-12(13)14/h7-8,15H,1H2,2-4H3
InChI Key:
PXYSBUOEKAZHSR-UHFFFAOYSA-N
SMILES:
COC1=CC(O)(C#CC(=C)C)C(=O)C=C1OC
UNII:
RPE7EMD0CQ
NSC Number:
377716
Properties
Complexity:
484
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.089g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.251g/mol
Monoisotopic Mass:
234.089g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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