ChemDB: Chemical Search
Download
Chemical ID: 4964902
Chemical ID:
4964902
Name [?]:
2-(1-ethyl-1-methyl-prop-2-ynoxy)carbonylbenzoic acid
SMILES [?]:
CCC(C)(C#C)OC(=O)c1ccccc1C(=O)O
InChi [?]:
InChI=1/C14H14O4/c1-4-14(3,5-2)18-13(17)11-9-7-6-8-10(11)12(15)16/h1,6-9H,5H2,2-3H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:6,1,4,5,2,13,12,14,11,15,10,16,8,3,17,18,9,7/E:(15,16)/rA:18cCCCCCCOCOCCCCCCCOO/rB:s1;s2;s3;s3;t5;s3;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.68321 |
Area: | 422.739 |
Solvation: | -2.88526 |
Coulombic: | -50.093 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 246.259 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.84 |
LogP (Chemaxon): | 2.34 |
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 |
---|