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117423-95-7 | Benzenepropanoic acid, 5-(3-carboxybenzoyl)-2-(decyloxy)-
CAS No: 117423-95-7 Catalog No: AG000EBI MDL No:
Product Description
Catalog Number:
AG000EBI
Chemical Name:
Benzenepropanoic acid, 5-(3-carboxybenzoyl)-2-(decyloxy)-
CAS Number:
117423-95-7
Molecular Formula:
C27H34O6
Molecular Weight:
454.5553
IUPAC Name:
3-[3-(2-carboxyethyl)-4-decoxybenzoyl]benzoic acid
InChI:
InChI=1S/C27H34O6/c1-2-3-4-5-6-7-8-9-17-33-24-15-13-22(18-20(24)14-16-25(28)29)26(30)21-11-10-12-23(19-21)27(31)32/h10-13,15,18-19H,2-9,14,16-17H2,1H3,(H,28,29)(H,31,32)
InChI Key:
CMMZAOHHIRUNGK-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCOc1ccc(cc1CCC(=O)O)C(=O)c1cccc(c1)C(=O)O
Properties
Complexity:
603
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.236g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
454.563g/mol
Monoisotopic Mass:
454.236g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7
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