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31113-56-1 | 2-methyl-2-propyl-pentanoic acid
CAS No: 31113-56-1 Catalog No: AG003251 MDL No:
Product Description
Catalog Number:
AG003251
Chemical Name:
2-methyl-2-propyl-pentanoic acid
CAS Number:
31113-56-1
Molecular Formula:
C9H18O2
Molecular Weight:
158.2380
IUPAC Name:
2-methyl-2-propylpentanoic acid
InChI:
InChI=1S/C9H18O2/c1-4-6-9(3,7-5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChI Key:
KTHXOYWHJBTQNC-UHFFFAOYSA-N
SMILES:
CCCC(C(=O)O)(CCC)C
Properties
Complexity:
124
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.131g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
158.241g/mol
Monoisotopic Mass:
158.131g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Examining the correlations between GSK-3 inhibitory properties and anti-convulsant efficacy of valproate and valproate-related compounds. | Bioorganic & medicinal chemistry letters 20041115 |
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