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Chemical ID: 4623003
Chemical ID:
4623003
Name [?]:
3-(4-ethylphenyl)-2,2-dimethyl-propanal
SMILES [?]:
CCc1ccc(cc1)CC(C)(C)C=O
InChi [?]:
InChI=1/C13H18O/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8,10H,4,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,11,12,2,4,8,5,7,9,13,3,6,10,14/E:(2,3)(5,6)(7,8)/rA:14nCCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s10;s10;d13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18O |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.41775 |
Area: | 379.64 |
Solvation: | -2.07325 |
Coulombic: | -8.95022 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 190.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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