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176638-59-8 | 4-Pentynoic acid, 2-(2-methylpropyl)-
CAS No: 176638-59-8 Catalog No: AG0024S1 MDL No:
Product Description
Catalog Number:
AG0024S1
Chemical Name:
4-Pentynoic acid, 2-(2-methylpropyl)-
CAS Number:
176638-59-8
Molecular Formula:
C9H14O2
Molecular Weight:
154.2063
IUPAC Name:
2-(2-methylpropyl)pent-4-ynoic acid
InChI:
InChI=1S/C9H14O2/c1-4-5-8(9(10)11)6-7(2)3/h1,7-8H,5-6H2,2-3H3,(H,10,11)
InChI Key:
CIPDGBZQHUXNFQ-UHFFFAOYSA-N
SMILES:
C#CCC(C(=O)O)CC(C)C
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
154.099g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
154.209g/mol
Monoisotopic Mass:
154.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| The embryonic stem cell test as tool to assess structure-dependent teratogenicity: the case of valproic acid. | Toxicological sciences : an official journal of the Society of Toxicology 20110401 |
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