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78388-31-5 | 1,4,5,8-tetrahydronaphthalene-4a,8a-dicarboxylic acid
CAS No: 78388-31-5 Catalog No: AG005BEI MDL No:
Product Description
Catalog Number:
AG005BEI
Chemical Name:
1,4,5,8-tetrahydronaphthalene-4a,8a-dicarboxylic acid
CAS Number:
78388-31-5
Molecular Formula:
C12H14O4
Molecular Weight:
222.2372
IUPAC Name:
1,4,5,8-tetrahydronaphthalene-4a,8a-dicarboxylic acid
InChI:
InChI=1S/C12H14O4/c13-9(14)11-5-1-2-6-12(11,10(15)16)8-4-3-7-11/h1-4H,5-8H2,(H,13,14)(H,15,16)
InChI Key:
NXUJTEIDSOQKGW-UHFFFAOYSA-N
SMILES:
OC(=O)C12CC=CCC2(CC=CC1)C(=O)O
UNII:
9HF7QCI9IN
NSC Number:
100967
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.089g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.24g/mol
Monoisotopic Mass:
222.089g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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