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Chemical ID: 5164806
Chemical ID:
5164806
Name [?]:
8a-ethyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILES [?]:
CCC12CCC(=O)C=C1CCCC2=O
InChi [?]:
InChI=1/C12H16O2/c1-2-12-7-6-10(13)8-9(12)4-3-5-11(12)14/h8H,2-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,10,12,5,4,8,9,6,13,3,7,14/rA:14cCCCCCCOCCCCCCO/rB:s1;s2;s3;s4;s5;d6;s6;s3d8;s9;s10;s11;s3s12;d13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.67511 |
Area: | 336.65 |
Solvation: | -2.74113 |
Coulombic: | -14.9437 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 192.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.13 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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