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Chemical ID: 4259216
Chemical ID:
4259216
Name [?]:
4-pentylbenzoic acid
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)O
InChi [?]:
InChI=1/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,7,11,8,10,6,9,12,13,14/E:(6,7)(8,9)(13,14)/rA:14nCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.63908 |
Area: | 398.684 |
Solvation: | -1.32801 |
Coulombic: | -30.2424 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 192.254 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.24 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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