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Chemical ID: 7088927
Chemical ID:
7088927
Name [?]:
5-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-pentanoic acid
SMILES [?]:
CC(CC(=O)c1ccc(c(c1)OC)OC)CC(=O)O
InChi [?]:
InChI=1/C14H18O5/c1-9(7-14(16)17)6-11(15)10-4-5-12(18-2)13(8-10)19-3/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,15,13,7,8,3,16,11,2,6,4,9,10,17,5,18,19,14,12/E:(16,17)/rA:19cCCCCOCCCCCCOCOCCCOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;s9;s14;s2;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18O5 |
All Atoms: | 37 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.03883 |
Area: | 467.097 |
Solvation: | -6.63859 |
Coulombic: | -46.4911 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 266.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.66 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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