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204135-86-4 | Cyclopentaneoctanoic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, (1S,2S)-
CAS No: 204135-86-4 Catalog No: AG0029A8 MDL No:
Product Description
Catalog Number:
AG0029A8
Chemical Name:
Cyclopentaneoctanoic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, (1S,2S)-
CAS Number:
204135-86-4
Molecular Formula:
C18H30O3
Molecular Weight:
294.4290
IUPAC Name:
8-[(1S,2S)-3-oxo-2-pent-2-enylcyclopentyl]octanoic acid
InChI:
InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/t15-,16-/m0/s1
InChI Key:
BZXZFDKIRZBJEP-HOTGVXAUSA-N
SMILES:
CC/C=C\C[C@H]1[C@@H](CCCCCCCC(=O)O)CCC1=O
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
294.219g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
294.435g/mol
Monoisotopic Mass:
294.219g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.7
Literature
| Title | Journal |
|---|---|
| X-ray structure of 12-oxophytodienoate reductase 1 provides structural insight into substrate binding and specificity within the family of OYE. | Structure (London, England : 1993) 20010509 |
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