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113561-62-9 | Heptanoic acid, 7-bromo-2,2-dimethyl-, methyl ester
CAS No: 113561-62-9 Catalog No: AG0008ZL MDL No:
Product Description
Catalog Number:
AG0008ZL
Chemical Name:
Heptanoic acid, 7-bromo-2,2-dimethyl-, methyl ester
CAS Number:
113561-62-9
Molecular Formula:
C10H19BrO2
Molecular Weight:
251.1607
IUPAC Name:
methyl 7-bromo-2,2-dimethylheptanoate
InChI:
InChI=1S/C10H19BrO2/c1-10(2,9(12)13-3)7-5-4-6-8-11/h4-8H2,1-3H3
InChI Key:
IFWUSSSMHBKQAQ-UHFFFAOYSA-N
SMILES:
BrCCCCCC(C(=O)OC)(C)C
Properties
Complexity:
155
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.057g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.164g/mol
Monoisotopic Mass:
250.057g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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