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827574-01-6 | 2-Pentynoic acid, 5-iodo-4,4-dimethyl-, phenylmethyl ester
CAS No: 827574-01-6 Catalog No: AG004UTY MDL No:
Product Description
Catalog Number:
AG004UTY
Chemical Name:
2-Pentynoic acid, 5-iodo-4,4-dimethyl-, phenylmethyl ester
CAS Number:
827574-01-6
Molecular Formula:
C14H15IO2
Molecular Weight:
342.1722
IUPAC Name:
benzyl 5-iodo-4,4-dimethylpent-2-ynoate
InChI:
InChI=1S/C14H15IO2/c1-14(2,11-15)9-8-13(16)17-10-12-6-4-3-5-7-12/h3-7H,10-11H2,1-2H3
InChI Key:
XGRJESWUZQYTAW-UHFFFAOYSA-N
SMILES:
ICC(C#CC(=O)OCc1ccccc1)(C)C
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.012g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
342.176g/mol
Monoisotopic Mass:
342.012g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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