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Chemical ID: 5154910
Chemical ID:
5154910
Name [?]:
4,4,7-trimethyl-3,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILES [?]:
CC1CCC2C(=CC(=O)CC2(C)C)C1
InChi [?]:
InChI=1/C13H20O/c1-9-4-5-12-10(6-9)7-11(14)8-13(12,2)3/h7,9,12H,4-6,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,13,3,4,14,7,10,2,6,8,5,11,9/E:(2,3)/rA:14cCCCCCCCCOCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s8;s5s10;s11;s11;s2s6;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20O |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.49396 |
Area: | 355.814 |
Solvation: | -1.40138 |
Coulombic: | -9.47438 |
Bond Count [?]
All: | 15 |
Single: | 13 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 192.297 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.65 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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