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Chemical ID: 6691567
Chemical ID:
6691567
Name [?]:
hexyl 2-hydroxybenzoate
SMILES [?]:
CCCCCCOC(=O)c1ccccc1O
InChi [?]:
InChI=1/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,12,13,5,11,14,6,10,15,8,16,9,7/rA:16nCCCCCCOCOCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61158 |
Area: | 440.577 |
Solvation: | -2.40284 |
Coulombic: | -37.7599 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 222.28 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.02 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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