ChemDB: Chemical Search
Download
Chemical ID: 6684057
Chemical ID:
6684057
Name [?]:
methyl benzyl propanedioate
SMILES [?]:
COC(=O)CC(=O)OCc1ccccc1
InChi [?]:
InChI=1/C11H12O4/c1-14-10(12)7-11(13)15-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,11,15,5,9,10,3,6,4,7,2,8/E:(3,4)(5,6)/rA:15nCOCOCCOOCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12O4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.44238 |
Area: | 402.174 |
Solvation: | -3.61198 |
Coulombic: | -35.7056 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 208.211 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.05 |
LogP (Chemaxon): | 1.53 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|