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Chemical ID: 4259514
Chemical ID:
4259514
Name [?]:
4-methoxy-3-tert-butyl-benzaldehyde
SMILES [?]:
CC(C)(C)c1cc(ccc1OC)C=O
InChi [?]:
InChI=1/C12H16O2/c1-12(2,3)10-7-9(8-13)5-6-11(10)14-4/h5-8H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,12,8,9,6,13,7,5,10,2,14,11/E:(1,2,3)/rA:14nCCCCCCCCCCOCCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s11;s7;d13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.22177 |
Area: | 366.635 |
Solvation: | -2.9441 |
Coulombic: | -15.5307 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 192.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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