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Chemical ID: 6214476
Chemical ID:
6214476
Name [?]:
ethyl 3-methyl-4-oxo-6,7-dihydro-5H-benzofuran-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2c(o1)CCCC2=O)C
InChi [?]:
InChI=1/C12H14O4/c1-3-15-12(14)11-7(2)10-8(13)5-4-6-9(10)16-11/h3-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,12,13,11,7,14,9,8,6,4,15,5,3,10/rA:16nCCOCOCCCCOCCCCOC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s11;s12;s8s13;d14;s7;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.01 |
Area: | 399.605 |
Solvation: | -2.98012 |
Coulombic: | -34.9387 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 222.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.03 |
LogP (Chemaxon): | 0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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