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16529-08-1 | 1,3-Isobenzofurandione, 4-ethyl-3a,4,7,7a-tetrahydro-
CAS No: 16529-08-1 Catalog No: AG001W27 MDL No:
Product Description
Catalog Number:
AG001W27
Chemical Name:
1,3-Isobenzofurandione, 4-ethyl-3a,4,7,7a-tetrahydro-
CAS Number:
16529-08-1
Molecular Formula:
C10H12O3
Molecular Weight:
180.2005
IUPAC Name:
4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
InChI:
InChI=1S/C10H12O3/c1-2-6-4-3-5-7-8(6)10(12)13-9(7)11/h3-4,6-8H,2,5H2,1H3
InChI Key:
PBBJRMNYRDRNRI-UHFFFAOYSA-N
SMILES:
CCC1C=CCC2C1C(=O)OC2=O
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.079g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.203g/mol
Monoisotopic Mass:
180.079g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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