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100980-74-3 | Benzoic acid, 4-[[(octyloxy)carbonyl]oxy]-
CAS No: 100980-74-3 Catalog No: AG0003CY MDL No:
Product Description
Catalog Number:
AG0003CY
Chemical Name:
Benzoic acid, 4-[[(octyloxy)carbonyl]oxy]-
CAS Number:
100980-74-3
Molecular Formula:
C16H22O5
Molecular Weight:
294.3429
IUPAC Name:
4-octoxycarbonyloxybenzoic acid
InChI:
InChI=1S/C16H22O5/c1-2-3-4-5-6-7-12-20-16(19)21-14-10-8-13(9-11-14)15(17)18/h8-11H,2-7,12H2,1H3,(H,17,18)
InChI Key:
POKXFVOZMZUBQN-UHFFFAOYSA-N
SMILES:
CCCCCCCCOC(=O)Oc1ccc(cc1)C(=O)O
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.147g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
294.347g/mol
Monoisotopic Mass:
294.147g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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