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Chemical ID: 4954960
Chemical ID:
4954960
Name [?]:
3-[(3,4,5-trimethoxyphenyl)methylene]tetrahydrofuran-2-one
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2CCOC2=O
InChi [?]:
InChI=1/C14H16O5/c1-16-11-7-9(6-10-4-5-19-14(10)15)8-12(17-2)13(11)18-3/h6-8H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,15,16,13,4,6,5,14,3,7,8,18,19,2,11,9,17/E:(1,2)(7,8)(11,12)(16,17)/rA:19nCOCCCCCCOCOCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;s15;s16;s14s17;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16O5 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.65512 |
Area: | 440.994 |
Solvation: | -7.36974 |
Coulombic: | -39.3067 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 264.274 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.34 |
LogP (Chemaxon): | 1.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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