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Chemical ID: 7088940
Chemical ID:
7088940
Name [?]:
5-(3,4-dimethoxyphenyl)-5-oxo-pentanoic acid
SMILES [?]:
COc1ccc(cc1OC)C(=O)CCCC(=O)O
InChi [?]:
InChI=1/C13H16O5/c1-17-11-7-6-9(8-12(11)18-2)10(14)4-3-5-13(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,10,14,13,15,5,4,7,6,11,3,8,16,12,17,18,2,9/E:(15,16)/rA:18nCOCCCCCCOCCOCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O5 |
All Atoms: | 34 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.70671 |
Area: | 457.795 |
Solvation: | -6.73816 |
Coulombic: | -46.097 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 252.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.15 |
LogP (Chemaxon): | 1.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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