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69847-42-3 | benzene-1,3-dicarboxylic acid; dimethyl cyclohexane-1,4-dicarboxylate; 2,2-dimethylpropane-1,3-diol; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CAS No: 69847-42-3 Catalog No: AG005HBL MDL No:
Product Description
Catalog Number:
AG005HBL
Chemical Name:
benzene-1,3-dicarboxylic acid; dimethyl cyclohexane-1,4-dicarboxylate; 2,2-dimethylpropane-1,3-diol; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CAS Number:
69847-42-3
Molecular Formula:
C29H48O13
Molecular Weight:
604.6836
IUPAC Name:
benzene-1,3-dicarboxylic acid;dimethyl cyclohexane-1,4-dicarboxylate;2,2-dimethylpropane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
InChI:
InChI=1S/C10H16O4.C8H6O4.C6H14O3.C5H12O2/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;9-7(10)5-2-1-3-6(4-5)8(11)12;1-2-6(3-7,4-8)5-9;1-5(2,3-6)4-7/h7-8H,3-6H2,1-2H3;1-4H,(H,9,10)(H,11,12);7-9H,2-5H2,1H3;6-7H,3-4H2,1-2H3
InChI Key:
CAYZNJIYSZJLGF-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)C(=O)O.CCC(CO)(CO)CO.OCC(CO)(C)C.COC(=O)C1CCC(CC1)C(=O)OC
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
604.309g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
604.69g/mol
Monoisotopic Mass:
604.309g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
228A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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