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Chemical ID: 7196160
Chemical ID:
7196160
Name [?]:
methyl 4-benzo[1,3]dioxol-5-yl-4-hydroxy-2-oxo-but-3-enoate
SMILES [?]:
COC(=O)C(=O)C=C(c1ccc2c(c1)OCO2)O
InChi [?]:
InChI=1/C12H10O6/c1-16-12(15)9(14)5-8(13)7-2-3-10-11(4-7)18-6-17-10/h2-5,13H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,11,14,7,16,9,8,5,12,13,3,18,6,4,2,17,15/rA:18nCOCOCOCCCCCCCCOCOO/rB:s1;s2;d3;s3;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12s16;s8;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10O6 |
All Atoms: | 28 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.79836 |
Area: | 430.18 |
Solvation: | -4.95614 |
Coulombic: | -60.9532 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 250.204 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.52 |
LogP (Chemaxon): | 0.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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