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122763-67-1 | 4-Pentenoic acid, 3-hydroxy-, 1,1-dimethylethyl ester
CAS No: 122763-67-1 Catalog No: AG000JFH MDL No:MFCD18207180
Product Description
Catalog Number:
AG000JFH
Chemical Name:
4-Pentenoic acid, 3-hydroxy-, 1,1-dimethylethyl ester
CAS Number:
122763-67-1
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
MDL Number:
MFCD18207180
IUPAC Name:
tert-butyl 3-hydroxypent-4-enoate
InChI:
InChI=1S/C9H16O3/c1-5-7(10)6-8(11)12-9(2,3)4/h5,7,10H,1,6H2,2-4H3
InChI Key:
OBFPCKWYDQCBHO-UHFFFAOYSA-N
SMILES:
C=CC(CC(=O)OC(C)(C)C)O
Properties
Complexity:
167
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.11g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
172.224g/mol
Monoisotopic Mass:
172.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1
Literature
| Title | Journal |
|---|---|
| Fluorogenic stereochemical probes for transaldolases. | Chemistry (Weinheim an der Bergstrasse, Germany) 20030217 |
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