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Chemical ID: 4259217
Chemical ID:
4259217
Name [?]:
4-heptylbenzoic acid
SMILES [?]:
CCCCCCCc1ccc(cc1)C(=O)O
InChi [?]:
InChI=1/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,6,7,9,13,10,12,8,11,14,15,16/E:(8,9)(10,11)(15,16)/rA:16nCCCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.9667 |
Area: | 452.565 |
Solvation: | -1.34741 |
Coulombic: | -30.8503 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 220.307 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.38 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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