Chemical ID: 7090017

CC(CC(=O)c1cccc(c1)OC)CC(=O)O
Chemical ID:
7090017
Name [?]:
5-(3-methoxyphenyl)-3-methyl-5-oxo-pentanoic acid
SMILES [?]:
CC(CC(=O)c1cccc(c1)OC)CC(=O)O
InChi [?]:
InChI=1/C13H16O4/c1-9(7-13(15)16)6-12(14)10-4-3-5-11(8-10)17-2/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,13,8,7,9,3,14,11,2,6,10,4,15,5,16,17,12/E:(15,16)/rA:17cCCCCOCCCCCCOCCCOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;s2;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16O4
All Atoms:33
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:6.0884
Area:430.26
Solvation:-4.66809
Coulombic:-40.3174
Bond Count [?]
All:17
Single:12
Double:5
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:236.264
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.01
LogP (Chemaxon):1.62

Name Annotations

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Descriptor Annotations

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