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Chemical ID: 6670983
Chemical ID:
6670983
Name [?]:
ethyl 5-oxo-5-phenyl-pentanoate
SMILES [?]:
CCOC(=O)CCCC(=O)c1ccccc1
InChi [?]:
InChI=1/C13H16O3/c1-2-16-13(15)10-6-9-12(14)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,13,15,7,12,16,8,6,11,9,4,10,5,3/E:(4,5)(7,8)/rA:16nCCOCOCCCCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.75126 |
Area: | 438.0 |
Solvation: | -3.19875 |
Coulombic: | -26.5139 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 220.264 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.33 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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