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Chemical ID: 5045724
Chemical ID:
5045724
Name [?]:
butyl 3-hydroxy-3-phenyl-propanoate
SMILES [?]:
CCCCOC(=O)CC(c1ccccc1)O
InChi [?]:
InChI=1/C13H18O3/c1-2-3-9-16-13(15)10-12(14)11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,13,12,14,11,15,4,8,10,9,6,16,7,5/E:(5,6)(7,8)/rA:16cCCCCOCOCCCCCCCCO/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s9;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.64727 |
Area: | 439.061 |
Solvation: | -3.32925 |
Coulombic: | -36.1773 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 222.28 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.53 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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