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21016-46-6 | 2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-
CAS No: 21016-46-6 Catalog No: AG002KLX MDL No:MFCD00209505
Product Description
Catalog Number:
AG002KLX
Chemical Name:
2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-
CAS Number:
21016-46-6
Molecular Formula:
C9H16O2
Molecular Weight:
156.2221
MDL Number:
MFCD00209505
IUPAC Name:
(E)-2,4-dimethylpent-2-enoic acid
InChI:
InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h4-5H,1-3H3,(H,8,9)/b6-4+
InChI Key:
DMHLGGQHOSTMJG-GQCTYLIASA-N
SMILES:
CCOC(=O)/C(=C/C(C)C)/C
UNII:
KI18C46DHR
FEMA Number:
3143
Properties
Complexity:
134
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
128.084g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
128.171g/mol
Monoisotopic Mass:
128.084g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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