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ScientificNameLabel
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(E,E)-5-Hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate
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| PHCD compound ID : |
1452
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| Chemical Names : |
(E,E)-5-Hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate
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| Molecular Formula : |
C17H28O3
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| Molecular Weight : |
280.203845
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More Details :
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| Names & Synonyms: |
[(2E,6E)-5-hydroxy-3,7,11-trimethyl-dodeca-2,6,10-trienyl] acetate , acetic acid [(2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl] ester , [(2E,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate , [(2E,6E)-3,7,11-trimethyl-5-oxidanyl-dodeca-2,6,10-trienyl] ethanoate , acetic acid [(2E,6E)-5-hydroxy-3,7,11-trimethyl-dodeca-2,6,10-trienyl] ester
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| Smiles: |
C/C(=C\COC(=O)C)/C[C@@H](/C=C(/CCC=C(C)C)\C)O
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| InChi : |
InChI=1S/C17H28O3/c1-13(2)7-6-8-14(3)11-17(19)12-15(4)9-10-20-16(5)18/h7,9,11,17,19H,6,8,10,12H2,1-5H3/b14-11+,15-9+/t17-/m1/s1
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| InChi Key : |
InChIKey=WYRDKICJTLYOPH-ZVHAQFPZSA-N
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| PubChem ID : |
6429053
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| Rotatable bond count : |
9
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Rule of five : |
0
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| Hydrogen bond acceptor count : |
3
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Ionization potential : |
9.240914
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| Hydrogen bond donor count : |
1
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Electric dipole moment : |
2.026
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| XLogP : |
3.478
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VDW volume : |
318.413043
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| Molecular weight : |
280.203845
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HOMO-LUMO gap : |
10.193000
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| Herb list : |
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