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Chemical ID: 7089903
Chemical ID:
7089903
Name [?]:
2-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid
SMILES [?]:
COc1cccc(c1)C(=O)C2CCCCC2C(=O)O
InChi [?]:
InChI=1/C15H18O4/c1-19-11-6-4-5-10(9-11)14(16)12-7-2-3-8-13(12)15(17)18/h4-6,9,12-13H,2-3,7-8H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,13,14,5,6,4,12,15,8,7,3,11,16,9,17,10,18,19,2/E:(17,18)/rA:19cCOCCCCCCCOCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;s13;s14;s11s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18O4 |
All Atoms: | 37 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.03435 |
Area: | 426.965 |
Solvation: | -4.63978 |
Coulombic: | -40.7542 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 262.301 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.53 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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