CC1(C)CC(=O)CC(C)(C(=O)O)C1
CAS: 91057-32-8
Name: 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylic acid
SMILES: CC1(C)CC(=O)CC(C)(C(=O)O)C1

Molecular Processing

Molecular formula
C10H16O3
Molecular weight
184.23
Exact mass
184.1099
XLogP
1.86
TPSA
54.37
H-bond donors
1
H-bond acceptors
2
Rotatable bonds
1
Heavy atoms
13
Rings
1
Aromatic rings
0
Saturated rings
1
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.8
Molar refractivity
48.38

Supplementary Information

InChIKey: SGFBPPHVKLFHLR-UHFFFAOYSA-N
Synonyme
1,3,3-trimethyl-5-oxocyclohexanecarboxylic acid91057-32-81,3,3-trimethyl-5-oxocyclohexane-1-carboxylic acid1,5,5-trimethyl-3-oxo-1-cyclohexylcarboxylic acidSCHEMBL2245372DTXSID10648230SGFBPPHVKLFHLR-UHFFFAOYSA-NMFCD13195608SBB053473AKOS015907116CS-0325903133-Trimethyl-5-oxocyclohexanecarboxylic acid1,3,3-trimethyl-5-oxocyclohexanecarboxylicacidA117401,3,3-trimethyl-5-oxo-cyclohexanecarboxylic acidF726024
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