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Chemical ID: 6492999
Chemical ID:
6492999
Name [?]:
methyl 2-hexoxybenzoate
SMILES [?]:
CCCCCCOc1ccccc1C(=O)OC
InChi [?]:
InChI=1/C14H20O3/c1-3-4-5-8-11-17-13-10-7-6-9-12(13)14(15)16-2/h6-7,9-10H,3-5,8,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,3,4,11,10,5,12,9,6,13,8,14,15,16,7/rA:17nCCCCCCOCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.45986 |
Area: | 463.08 |
Solvation: | -3.11713 |
Coulombic: | -28.6423 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 236.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.36 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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