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Chemical ID: 5789064
Chemical ID:
5789064
Name [?]:
6-allyl-4,5-dimethoxy-benzo[1,3]dioxole
SMILES [?]:
COc1c(cc2c(c1OC)OCO2)CC=C
InChi [?]:
InChI=1/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3
InChi Info:
AuxInfo=1/0/N:16,1,10,15,14,5,12,4,6,3,7,8,2,9,13,11/rA:16nCOCCCCCCOCOCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s6s12;s4;s14;d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.80225 |
Area: | 393.907 |
Solvation: | -4.04544 |
Coulombic: | -33.6437 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 222.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.42 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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