Chemical ID: 6656733

COc1ccc(cc1)C(=O)CCCC(=O)O
Chemical ID:
6656733
Name [?]:
5-(4-methoxyphenyl)-5-oxo-pentanoic acid
SMILES [?]:
COc1ccc(cc1)C(=O)CCCC(=O)O
InChi [?]:
InChI=1/C12H14O4/c1-16-10-7-5-9(6-8-10)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,12,11,13,5,7,4,8,6,3,9,14,10,15,16,2/E:(5,6)(7,8)(14,15)/rA:16nCOCCCCCCCOCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14O4
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:5.99128
Area:422.605
Solvation:-4.57384
Coulombic:-40.1342
Bond Count [?]
All:16
Single:11
Double:5
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:222.237
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.51
LogP (Chemaxon):1.29

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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