Chemical ID: 3994187

CC(C)(C)c1ccc(cc1)C(=O)CCC(=O)O
Chemical ID:
3994187
Name [?]:
4-oxo-4-(4-tert-butylphenyl)-butanoic acid
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,9,6,10,13,14,8,5,11,15,2,12,16,17/E:(1,2,3)(4,5)(6,7)(16,17)/rA:17nCCCCCCCCCCCOCCCOO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H18O3
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:8.43394
Area:439.243
Solvation:-2.54714
Coulombic:-34.874
Bond Count [?]
All:17
Single:12
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:234.291
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.05
LogP (Chemaxon):2.77

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