Chemical ID: 4964902

CCC(C)(C#C)OC(=O)c1ccccc1C(=O)O
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue