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88931-85-5 | Octanoic acid, 3-butyl-8-iodo-, 1,1-dimethylethyl ester
CAS No: 88931-85-5 Catalog No: AG00480J MDL No:
Product Description
Catalog Number:
AG00480J
Chemical Name:
Octanoic acid, 3-butyl-8-iodo-, 1,1-dimethylethyl ester
CAS Number:
88931-85-5
Molecular Formula:
C16H31IO2
Molecular Weight:
382.3206
IUPAC Name:
tert-butyl 3-butyl-8-iodooctanoate
InChI:
InChI=1S/C16H31IO2/c1-5-6-10-14(11-8-7-9-12-17)13-15(18)19-16(2,3)4/h14H,5-13H2,1-4H3
InChI Key:
YPWSZXAYTZHOAD-UHFFFAOYSA-N
SMILES:
CCCCC(CC(=O)OC(C)(C)C)CCCCCI
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.137g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
382.326g/mol
Monoisotopic Mass:
382.137g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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