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ScientificNameLabel
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4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methyl-ethylidene)-2(3H)-naphthalenone
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| PHCD compound ID : |
3348
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| Chemical Names : |
4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methyl-ethylidene)-2(3H)-naphthalenone
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| Molecular Formula : |
C15H22O1
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| Molecular Weight : |
218.167065
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More Details :
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| Names & Synonyms: |
6-isopropylidene-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one , 4,4a-dimethyl-6-propan-2-ylidene-4,5,7,8-tetrahydro-3H-naphthalen-2-one
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| Smiles: |
O=C1C[C@@H](C)[C@@]2(C(=C1)CCC(=C(C)C)C2)C
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| InChi : |
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15-/m1/s1
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| InChi Key : |
InChIKey=NIIPDXITZPFFTE-IAQYHMDHSA-N
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| PubChem ID : |
85904
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| Rotatable bond count : |
0
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Rule of five : |
0
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| Hydrogen bond acceptor count : |
1
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Ionization potential : |
9.177544
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| Hydrogen bond donor count : |
0
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Electric dipole moment : |
5.177
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| XLogP : |
3.162
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VDW volume : |
244.164161
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| Molecular weight : |
218.167065
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HOMO-LUMO gap : |
9.261000
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| Herb list : |
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