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Chemical ID: 6656733
Chemical ID:
6656733
Name [?]:
5-(4-methoxyphenyl)-5-oxo-pentanoic acid
SMILES [?]:
COc1ccc(cc1)C(=O)CCCC(=O)O
InChi [?]:
InChI=1/C12H14O4/c1-16-10-7-5-9(6-8-10)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,12,11,13,5,7,4,8,6,3,9,14,10,15,16,2/E:(5,6)(7,8)(14,15)/rA:16nCOCCCCCCCOCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14O4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.99128 |
Area: | 422.605 |
Solvation: | -4.57384 |
Coulombic: | -40.1342 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 222.237 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.51 |
LogP (Chemaxon): | 1.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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