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101689-18-3 | Benzeneheptanoic acid, methyl ester
CAS No: 101689-18-3 Catalog No: AG00057M MDL No:
Product Description
Catalog Number:
AG00057M
Chemical Name:
Benzeneheptanoic acid, methyl ester
CAS Number:
101689-18-3
Molecular Formula:
C14H20O2
Molecular Weight:
220.3074
IUPAC Name:
methyl 7-phenylheptanoate
InChI:
InChI=1S/C14H20O2/c1-16-14(15)12-8-3-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3
InChI Key:
FZSNATXOGRAOIL-UHFFFAOYSA-N
SMILES:
COC(=O)CCCCCCc1ccccc1
Properties
Complexity:
183
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.146g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.312g/mol
Monoisotopic Mass:
220.146g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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