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Chemical ID: 4684321
Chemical ID:
4684321
Name [?]:
2-benzyloxy-6-butoxy-benzaldehyde
SMILES [?]:
CCCCOc1cccc(c1C=O)OCc2ccccc2
InChi [?]:
InChI=1/C18H20O3/c1-2-3-12-20-17-10-7-11-18(16(17)13-19)21-14-15-8-5-4-6-9-15/h4-11,13H,2-3,12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,19,18,20,8,17,21,7,9,4,12,15,16,11,6,10,13,5,14/E:(5,6)(8,9)/rA:21nCCCCOCCCCCCCOOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;d12;s10;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.91831 |
Area: | 516.405 |
Solvation: | -4.9918 |
Coulombic: | -23.7589 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 284.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.61 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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