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Chemical ID: 7090017
Chemical ID:
7090017
Name [?]:
5-(3-methoxyphenyl)-3-methyl-5-oxo-pentanoic acid
SMILES [?]:
CC(CC(=O)c1cccc(c1)OC)CC(=O)O
InChi [?]:
InChI=1/C13H16O4/c1-9(7-13(15)16)6-12(14)10-4-3-5-11(8-10)17-2/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,13,8,7,9,3,14,11,2,6,10,4,15,5,16,17,12/E:(15,16)/rA:17cCCCCOCCCCCCOCCCOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;s2;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O4 |
All Atoms: | 33 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.0884 |
Area: | 430.26 |
Solvation: | -4.66809 |
Coulombic: | -40.3174 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 236.264 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.01 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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