ChemDB: Chemical Search
Download
Chemical ID: 6405917
Chemical ID:
6405917
Name [?]:
2-(4-phenylbutyl)octanoic acid
SMILES [?]:
CCCCCCC(CCCCc1ccccc1)C(=O)O
InChi [?]:
InChI=1/C18H28O2/c1-2-3-4-8-14-17(18(19)20)15-10-9-13-16-11-6-5-7-12-16/h5-7,11-12,17H,2-4,8-10,13-15H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,15,14,16,5,10,9,13,17,11,6,8,12,7,18,19,20/E:(6,7)(11,12)(19,20)/rA:20cCCCCCCCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s7;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H28O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7629 |
Area: | 540.963 |
Solvation: | -1.76119 |
Coulombic: | -30.5411 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 276.414 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.46 |
LogP (Chemaxon): | 5.81 |
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 |
---|