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119502-27-1 | 2(3H)-Furanone, dihydro-4-(hydroxymethyl)-3-(1-oxoheptyl)-
CAS No: 119502-27-1 Catalog No: AG000IW5 MDL No:
Product Description
Catalog Number:
AG000IW5
Chemical Name:
2(3H)-Furanone, dihydro-4-(hydroxymethyl)-3-(1-oxoheptyl)-
CAS Number:
119502-27-1
Molecular Formula:
C12H20O4
Molecular Weight:
228.2848
IUPAC Name:
3-heptanoyl-4-(hydroxymethyl)oxolan-2-one
InChI:
InChI=1S/C12H20O4/c1-2-3-4-5-6-10(14)11-9(7-13)8-16-12(11)15/h9,11,13H,2-8H2,1H3
InChI Key:
NGQXDYJVORSCQJ-UHFFFAOYSA-N
SMILES:
CCCCCCC(=O)C1C(CO)COC1=O
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.136g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.288g/mol
Monoisotopic Mass:
228.136g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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