ChemDB: Chemical Search
Download
Chemical ID: 4170209
Chemical ID:
4170209
Name [?]:
4-(3,4-dimethoxyphenyl)tetrahydropyran-4-carboxylic acid
SMILES [?]:
COc1ccc(cc1OC)C2(CCOCC2)C(=O)O
InChi [?]:
InChI=1/C14H18O5/c1-17-11-4-3-10(9-12(11)18-2)14(13(15)16)5-7-19-8-6-14/h3-4,9H,5-8H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,10,5,4,12,16,13,15,7,6,3,8,17,11,18,19,2,9,14/E:(5,6)(7,8)(15,16)/rA:19nCOCCCCCCOCCCCOCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s11s15;s11;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18O5 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.19339 |
Area: | 426.642 |
Solvation: | -6.47266 |
Coulombic: | -48.2545 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 266.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.41 |
LogP (Chemaxon): | 1.44 |
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 |
---|