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Chemical ID: 6488985
Chemical ID:
6488985
Name [?]:
1-(2-hydroxy-5-methyl-phenyl)pentan-1-one
SMILES [?]:
CCCCC(=O)c1cc(ccc1O)C
InChi [?]:
InChI=1/C12H16O2/c1-3-4-5-11(13)10-8-9(2)6-7-12(10)14/h6-8,14H,3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,2,3,4,10,11,8,9,7,5,12,6,13/rA:14nCCCCCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s9;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.74477 |
Area: | 386.341 |
Solvation: | -2.91375 |
Coulombic: | -24.17 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 192.254 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.71 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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