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Chemical ID: 4998461
Chemical ID:
4998461
Name [?]:
ethyl 5-methoxy-6,8-dimethyl-1-oxo-tetralin-2-carboxylate
SMILES [?]:
CCOC(=O)C1CCc2c(c(cc(c2OC)C)C)C1=O
InChi [?]:
InChI=1/C16H20O4/c1-5-20-16(18)12-7-6-11-13(14(12)17)9(2)8-10(3)15(11)19-4/h8,12H,5-7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,17,16,2,8,7,12,11,13,9,6,10,19,14,4,20,5,15,3/rA:20cCCOCOCCCCCCCCCOCCCCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;s13;s11;s6s10;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.67669 |
Area: | 458.129 |
Solvation: | -3.77653 |
Coulombic: | -32.8122 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 276.328 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.38 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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