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1-[4-(2-phenylethynyl)phenoxy]dodecyl 2-methylbutanoate

1-[4-(2-phenylethynyl)phenoxy]dodecyl 2-methylbutanoate

Systemtic Name:1-[4-(2-phenylethynyl)phenoxy]dodecyl 2-methylbutanoate
Openeye Name:1-[4-(2-phenylethynyl)phenoxy]dodecyl 2-methylbutanoate
CAS Name:2-methylbutanoic acid 1-[4-(2-phenylethynyl)phenoxy]dodecyl ester
IUPAC Name:1-[4-(2-phenylethynyl)phenoxy]dodecyl 2-methylbutanoate
Traditional Name:2-methylbutyric acid 1-[4-(2-phenylethynyl)phenoxy]dodecyl ester
Formula: C31H42O3
MolecularWeight: 462.66338
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(OC1=CC=C(C=C1)C#CC2=CC=CC=C2)OC(=O)C(C)CC


Isomeric SMILES

CCCCCCCCCCCC(OC1=CC=C(C=C1)C#CC2=CC=CC=C2)OC(=O)C(C)CC


InChI

InChI=1S/C31H42O3/c1-4-6-7-8-9-10-11-12-16-19-30(34-31(32)26(3)5-2)33-29-24-22-28(23-25-29)21-20-27-17-14-13-15-18-27/h13-15,17-18,22-26,30H,4-12,16,19H2,1-3H3


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