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88195-17-9 | 4-Oxepanone, 6-(2-hydroxyethyl)-2,3,3-trimethyl-, trans-
CAS No: 88195-17-9 Catalog No: AG004C5J MDL No:
Product Description
Catalog Number:
AG004C5J
Chemical Name:
4-Oxepanone, 6-(2-hydroxyethyl)-2,3,3-trimethyl-, trans-
CAS Number:
88195-17-9
Molecular Formula:
C11H20O3
Molecular Weight:
200.2747
IUPAC Name:
(2S,6S)-6-(2-hydroxyethyl)-2,3,3-trimethyloxepan-4-one
InChI:
InChI=1S/C11H20O3/c1-8-11(2,3)10(13)6-9(4-5-12)7-14-8/h8-9,12H,4-7H2,1-3H3/t8-,9-/m0/s1
InChI Key:
WBCMIXXRRXPIGR-IUCAKERBSA-N
SMILES:
OCC[C@@H]1CO[C@H](C(C(=O)C1)(C)C)C
Properties
Complexity:
211
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
200.141g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
200.278g/mol
Monoisotopic Mass:
200.141g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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