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138452-42-3 | 1-Naphthaleneacetic acid, 2-hydroxy-2-methyl-1-propylpentyl ester
CAS No: 138452-42-3 Catalog No: AG00196F MDL No:
Product Description
Catalog Number:
AG00196F
Chemical Name:
1-Naphthaleneacetic acid, 2-hydroxy-2-methyl-1-propylpentyl ester
CAS Number:
138452-42-3
Molecular Formula:
C21H28O3
Molecular Weight:
328.4452
IUPAC Name:
(5-hydroxy-5-methyloctan-4-yl) 2-naphthalen-1-ylacetate
InChI:
InChI=1S/C21H28O3/c1-4-9-19(21(3,23)14-5-2)24-20(22)15-17-12-8-11-16-10-6-7-13-18(16)17/h6-8,10-13,19,23H,4-5,9,14-15H2,1-3H3
InChI Key:
WTXBFDBDFSLONK-UHFFFAOYSA-N
SMILES:
CCCC(C(CCC)(O)C)OC(=O)Cc1cccc2c1cccc2
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.204g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
328.452g/mol
Monoisotopic Mass:
328.204g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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