heptan-2-yl (E)-hept-5-enoate dihydrate

Systemtic Name: heptan-2-yl (E)-hept-5-enoate dihydrate Openeye Name: 1-methylhexyl (E)-hept-5-enoate dihydrate CAS Name: (E)-5-heptenoic acid heptan-2-yl ester dihydrate IUPAC Name: heptan-2-yl (E)-hept-5-enoate dihydrate Traditional Name: (E)-hept-5-enoic acid 1-methylhexyl ester dihydrate Formula: C14H30O4 MolecularWeight: 262.3856

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)OC(=O)CCCC=CC.O.O

Isomeric SMILES

CCCCCC(C)OC(=O)CCC/C=C/C.O.O

InChI

InChI=1S/C14H26O2.2H2O/c1-4-6-8-10-12-14(15)16-13(3)11-9-7-5-2;;/h4,6,13H,5,7-12H2,1-3H3;2*1H2/b6-4+;;