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Chemical ID: 5250467
Chemical ID:
5250467
Name [?]:
(4-methylcyclohexyl) 2-ethoxybenzoate
SMILES [?]:
CCOc1ccccc1C(=O)OC2CCC(CC2)C
InChi [?]:
InChI=1/C16H22O3/c1-3-18-15-7-5-4-6-14(15)16(17)19-13-10-8-12(2)9-11-13/h4-7,12-13H,3,8-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,7,6,8,5,15,17,14,18,16,13,9,4,10,11,3,12/E:(8,9)(10,11)/rA:19nCCOCCCCCCCOOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.86695 |
Area: | 469.981 |
Solvation: | -2.88257 |
Coulombic: | -28.9338 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 262.344 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.63 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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