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Chemical ID: 3963725
Chemical ID:
3963725
Name [?]:
12-phenyldodecanoic acid
SMILES [?]:
c1ccc(cc1)CCCCCCCCCCCC(=O)O
InChi [?]:
InChI=1/C18H28O2/c19-18(20)16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15H,1-7,9,12-13,16H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:12,11,13,10,14,9,15,1,8,2,6,16,7,3,5,17,4,18,19,20/E:(10,11)(14,15)(19,20)/rA:20nCCCCCCCCCCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H28O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1833 |
Area: | 563.812 |
Solvation: | -1.91205 |
Coulombic: | -30.0216 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 276.414 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.74 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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