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Chemical ID: 6661157
Chemical ID:
6661157
Name [?]:
3-methyl-3-phenyl-pentanoic acid
SMILES [?]:
CCC(C)(CC(=O)O)c1ccccc1
InChi [?]:
InChI=1/C12H16O2/c1-3-12(2,9-11(13)14)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,4,2,12,11,13,10,14,5,9,6,3,7,8/E:(5,6)(7,8)(13,14)/rA:14cCCCCCCOOCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s3;s9;d10;s11;d12;d9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.38387 |
Area: | 360.637 |
Solvation: | -1.63206 |
Coulombic: | -28.4486 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 192.254 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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