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100833-45-2 | Benzenebutanoic acid, 4-(octyloxy)-γ-oxo-
CAS No: 100833-45-2 Catalog No: AG0002Z4 MDL No:MFCD00100664
Product Description
Catalog Number:
AG0002Z4
Chemical Name:
Benzenebutanoic acid, 4-(octyloxy)-γ-oxo-
CAS Number:
100833-45-2
Molecular Formula:
C18H26O4
Molecular Weight:
306.3966
MDL Number:
MFCD00100664
IUPAC Name:
4-(4-octoxyphenyl)-4-oxobutanoic acid
InChI:
InChI=1S/C18H26O4/c1-2-3-4-5-6-7-14-22-16-10-8-15(9-11-16)17(19)12-13-18(20)21/h8-11H,2-7,12-14H2,1H3,(H,20,21)
InChI Key:
SLXMWMVPAKQKJT-UHFFFAOYSA-N
SMILES:
CCCCCCCCOc1ccc(cc1)C(=O)CCC(=O)O
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.183g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
306.402g/mol
Monoisotopic Mass:
306.183g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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