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Chemical ID: 7150236
Chemical ID:
7150236
Name [?]:
3-allyl-5-ethoxy-4-methoxy-benzaldehyde
SMILES [?]:
CCOc1cc(cc(c1OC)CC=C)C=O
InChi [?]:
InChI=1/C13H16O3/c1-4-6-11-7-10(9-14)8-12(16-5-2)13(11)15-3/h4,7-9H,1,5-6H2,2-3H3
InChi Info:
AuxInfo=1/0/N:14,1,11,13,2,12,7,5,15,6,8,4,9,16,10,3/rA:16nCCOCCCCCCOCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8;s12;d13;s6;d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O3 |
All Atoms: | 32 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.86978 |
Area: | 420.088 |
Solvation: | -4.63243 |
Coulombic: | -23.4785 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 220.264 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.78 |
LogP (Chemaxon): | 2.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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