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Chemical ID: 3993386
Chemical ID:
3993386
Name [?]:
4-butoxy-3-methoxy-benzaldehyde
SMILES [?]:
CCCCOc1ccc(cc1OC)C=O
InChi [?]:
InChI=1/C12H16O3/c1-3-4-7-15-11-6-5-10(9-13)8-12(11)14-2/h5-6,8-9H,3-4,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,3,8,7,4,10,14,9,6,11,15,12,5/rA:15nCCCCOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.93187 |
Area: | 413.288 |
Solvation: | -5.40033 |
Coulombic: | -21.5229 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 208.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.63 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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