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13253-09-3 | 1,3-Benzenedicarboxylic acid, 4-hydroxy-5-(1-methylpropyl)-
CAS No: 13253-09-3 Catalog No: AG0010T1 MDL No:
Product Description
Catalog Number:
AG0010T1
Chemical Name:
1,3-Benzenedicarboxylic acid, 4-hydroxy-5-(1-methylpropyl)-
CAS Number:
13253-09-3
Molecular Formula:
C12H14O5
Molecular Weight:
238.2366
IUPAC Name:
5-butan-2-yl-4-hydroxybenzene-1,3-dicarboxylic acid
InChI:
InChI=1S/C12H14O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3,(H,14,15)(H,16,17)
InChI Key:
JPARVKBAXSLIOA-UHFFFAOYSA-N
SMILES:
CCC(c1cc(cc(c1O)C(=O)O)C(=O)O)C
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.084g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
238.239g/mol
Monoisotopic Mass:
238.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
94.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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