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88961-85-7 | 2-Butenoic acid, 3-[5-(3-hydroxybutyl)-2-thienyl]-, ethyl ester, (E)-
CAS No: 88961-85-7 Catalog No: AG0046QA MDL No:
Product Description
Catalog Number:
AG0046QA
Chemical Name:
2-Butenoic acid, 3-[5-(3-hydroxybutyl)-2-thienyl]-, ethyl ester, (E)-
CAS Number:
88961-85-7
Molecular Formula:
C14H20O3S
Molecular Weight:
268.3718
IUPAC Name:
ethyl 3-[5-(3-hydroxybutyl)thiophen-2-yl]but-2-enoate
InChI:
InChI=1S/C14H20O3S/c1-4-17-14(16)9-10(2)13-8-7-12(18-13)6-5-11(3)15/h7-9,11,15H,4-6H2,1-3H3
InChI Key:
TUJCPMXUYKGZKD-UHFFFAOYSA-N
SMILES:
CCOC(=O)/C=C(/c1ccc(s1)CCC(O)C)\C
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.113g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
268.371g/mol
Monoisotopic Mass:
268.113g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
74.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
3.3
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