Chemical ID: 5618270

CCCCCc1ccc(cc1)C(=CC(=O)O)C
Chemical ID:
5618270
Name [?]:
3-(4-pentylphenyl)but-2-enoic acid
SMILES [?]:
CCCCCc1ccc(cc1)C(=CC(=O)O)C
InChi [?]:
InChI=1/C15H20O2/c1-3-4-5-6-13-7-9-14(10-8-13)12(2)11-15(16)17/h7-11H,3-6H2,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,17,2,3,4,5,7,11,8,10,13,12,6,9,14,15,16/E:(7,8)(9,10)(16,17)/rA:17nCCCCCCCCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;s12;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H20O2
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:9.39555
Area:449.357
Solvation:-1.83837
Coulombic:-29.336
Bond Count [?]
All:17
Single:12
Double:5
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:232.318
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.87
LogP (Chemaxon):4.36

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