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Chemical ID: 7093299
Chemical ID:
7093299
Name [?]:
3-allyl-4-ethoxy-5-methoxy-benzaldehyde
SMILES [?]:
CCOc1c(cc(cc1OC)C=O)CC=C
InChi [?]:
InChI=1/C13H16O3/c1-4-6-11-7-10(9-14)8-12(15-3)13(11)16-5-2/h4,7-9H,1,5-6H2,2-3H3
InChi Info:
AuxInfo=1/0/N:16,1,11,15,2,14,6,8,12,7,5,9,4,13,10,3/rA:16nCCOCCCCCCOCCOCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;d12;s5;s14;d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O3 |
All Atoms: | 32 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.92428 |
Area: | 417.759 |
Solvation: | -4.51969 |
Coulombic: | -23.5477 |
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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