Chemical ID: 5164806

CCC12CCC(=O)C=C1CCCC2=O
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

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Descriptor Annotations

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