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88144-78-9 | 2-({[5-hydroxy-2-(1-hydroxyethyl)hexyl]oxy}carbonyl)benzoic acid
CAS No: 88144-78-9 Catalog No: AG004D8I MDL No:
Product Description
Catalog Number:
AG004D8I
Chemical Name:
2-({[5-hydroxy-2-(1-hydroxyethyl)hexyl]oxy}carbonyl)benzoic acid
CAS Number:
88144-78-9
Molecular Formula:
C16H22O6
Molecular Weight:
310.3423
IUPAC Name:
2-[5-hydroxy-2-(1-hydroxyethyl)hexoxy]carbonylbenzoic acid
InChI:
InChI=1S/C16H22O6/c1-10(17)7-8-12(11(2)18)9-22-16(21)14-6-4-3-5-13(14)15(19)20/h3-6,10-12,17-18H,7-9H2,1-2H3,(H,19,20)
InChI Key:
NINMBAVMOBHNRI-UHFFFAOYSA-N
SMILES:
CC(CCC(C(O)C)COC(=O)c1ccccc1C(=O)O)O
Properties
Complexity:
370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.142g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
310.346g/mol
Monoisotopic Mass:
310.142g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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