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Chemical ID: 6676568
Chemical ID:
6676568
Name [?]:
1-(3,5-dimethoxyphenyl)pentan-1-one
SMILES [?]:
CCCCC(=O)c1cc(cc(c1)OC)OC
InChi [?]:
InChI=1/C13H18O3/c1-4-5-6-13(14)10-7-11(15-2)9-12(8-10)16-3/h7-9H,4-6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,16,2,3,4,12,8,10,7,11,9,5,6,13,15/E:(2,3)(7,8)(11,12)(15,16)/rA:16nCCCCCOCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s11;s13;s9;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.40315 |
Area: | 426.053 |
Solvation: | -4.24817 |
Coulombic: | -22.018 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 222.28 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.08 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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