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Chemical ID: 4788135
Chemical ID:
4788135
Name [?]:
7-oxo-7-phenyl-heptanoic acid
SMILES [?]:
c1ccc(cc1)C(=O)CCCCCC(=O)O
InChi [?]:
InChI=1/C13H16O3/c14-12(11-7-3-1-4-8-11)9-5-2-6-10-13(15)16/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,11,2,6,10,12,3,5,9,13,4,7,14,8,15,16/E:(3,4)(7,8)(15,16)/rA:16nCCCCCCCOCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.93779 |
Area: | 440.354 |
Solvation: | -3.07107 |
Coulombic: | -35.0291 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 220.264 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.52 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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