Chemical ID: 7196160

COC(=O)C(=O)C=C(c1ccc2c(c1)OCO2)O
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

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Descriptor Annotations

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