Chemical ID: 4530189

C1CC(CC(=O)C1)CC(=O)O
Chemical ID:
4530189
Name [?]:
2-(3-oxocyclohexyl)acetic acid
SMILES [?]:
C1CC(CC(=O)C1)CC(=O)O
InChi [?]:
InChI=1/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,7,4,8,3,5,9,6,10,11/E:(10,11)/rA:11cCCCCCOCCCOO/rB:s1;s2;s3;s4;d5;s1s5;s3;s8;d9;s9;/rC:;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H12O3
All Atoms:11
Heavy Atoms:11
Chiral Atoms:1
ZAP Information [?]
Total:4.72612
Area:312.831
Solvation:-3.09466
Coulombic:-31.701
Bond Count [?]
All:11
Single:9
Double:2
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:156.179
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:0.33
LogP (Chemaxon):1.02

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Descriptor Annotations

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