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101913-71-7 | Benzenepropanoic acid, β-methyl-β-(3-methylbutyl)-
CAS No: 101913-71-7 Catalog No: AG0005XY MDL No:
Product Description
Catalog Number:
AG0005XY
Chemical Name:
Benzenepropanoic acid, β-methyl-β-(3-methylbutyl)-
CAS Number:
101913-71-7
Molecular Formula:
C15H22O2
Molecular Weight:
234.3340
IUPAC Name:
3,6-dimethyl-3-phenylheptanoic acid
InChI:
InChI=1S/C15H22O2/c1-12(2)9-10-15(3,11-14(16)17)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,16,17)
InChI Key:
YIHLJIOCTULOLG-UHFFFAOYSA-N
SMILES:
CC(CCC(c1ccccc1)(CC(=O)O)C)C
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.162g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.339g/mol
Monoisotopic Mass:
234.162g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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