Chemical ID: 6214476

CCOC(=O)c1c(c2c(o1)CCCC2=O)C
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

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Descriptor Annotations

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