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144641-03-2 | 1,3-Isobenzofurandione, 4-butyl-3a,4,7,7a-tetrahydrodimethyl- (9CI)
CAS No: 144641-03-2 Catalog No: AG001JX3 MDL No:
Product Description
Catalog Number:
AG001JX3
Chemical Name:
1,3-Isobenzofurandione, 4-butyl-3a,4,7,7a-tetrahydrodimethyl- (9CI)
CAS Number:
144641-03-2
Molecular Formula:
C14H20O3
Molecular Weight:
236.3068
IUPAC Name:
7-butyl-7,7a-dimethyl-3a,4-dihydro-2-benzofuran-1,3-dione
InChI:
InChI=1S/C14H20O3/c1-4-5-8-13(2)9-6-7-10-11(15)17-12(16)14(10,13)3/h6,9-10H,4-5,7-8H2,1-3H3
InChI Key:
OPYMRFVOEHSNTG-UHFFFAOYSA-N
SMILES:
CCCCC1C=CC(C2C1C(=O)OC2=O)(C)C
Properties
Complexity:
385
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.141g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.311g/mol
Monoisotopic Mass:
236.141g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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