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1315604-11-5 | Pentanoic acid, 5-[2,5-dimethyl-4-(1-oxopropyl)phenoxy]-2,2-dimethyl-
CAS No: 1315604-11-5 Catalog No: AG000ZFU MDL No:
Product Description
Catalog Number:
AG000ZFU
Chemical Name:
Pentanoic acid, 5-[2,5-dimethyl-4-(1-oxopropyl)phenoxy]-2,2-dimethyl-
CAS Number:
1315604-11-5
Molecular Formula:
C18H26O4
Molecular Weight:
306.3966
IUPAC Name:
5-(2,5-dimethyl-4-propanoylphenoxy)-2,2-dimethylpentanoic acid
InChI:
InChI=1S/C18H26O4/c1-6-15(19)14-10-13(3)16(11-12(14)2)22-9-7-8-18(4,5)17(20)21/h10-11H,6-9H2,1-5H3,(H,20,21)
InChI Key:
OIBREGQJSDDOCP-UHFFFAOYSA-N
SMILES:
CCC(=O)c1cc(C)c(cc1C)OCCCC(C(=O)O)(C)C
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.183g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
306.402g/mol
Monoisotopic Mass:
306.183g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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