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Chemical ID: 4558113
Chemical ID:
4558113
Name [?]:
4-isopropyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILES [?]:
CC(C)C1CC(=O)C=C2C1CCCC2
InChi [?]:
InChI=1/C13H20O/c1-9(2)13-8-11(14)7-10-5-3-4-6-12(10)13/h7,9,12-13H,3-6,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,13,12,14,11,8,5,2,9,6,10,4,7/E:(1,2)/rA:14cCCCCCCOCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;d8;s4s9;s10;s11;s12;s9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20O |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.10545 |
Area: | 339.618 |
Solvation: | -1.38501 |
Coulombic: | -9.4965 |
Bond Count [?]
All: | 15 |
Single: | 13 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 192.297 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.61 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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