methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate

C10H11F3O4 — CID 18755553

IUPACmethyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(=O)CC1(C)C(F)(F)F
InChIInChI=1S/C10H11F3O4/c1-9(10(11,12)13)4-5(14)3-6(15)7(9)8(16)17-2/h7H,3-4H2,1-2H3
InChIKeyCXUNSFYXNQZSNS-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.28
Rot. Bonds1

About methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate

methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 18755553) has the molecular formula C10H11F3O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID18755553
Molecular FormulaC10H11F3O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Namemethyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(=O)CC1(C)C(F)(F)F
InChIInChI=1S/C10H11F3O4/c1-9(10(11,12)13)4-5(14)3-6(15)7(9)8(16)17-2/h7H,3-4H2,1-2H3
InChIKeyCXUNSFYXNQZSNS-UHFFFAOYSA-N
XLogP1.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate
CID 165341801
methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 96885862
methyl 3-(2,2-difluorocyclopropylidene)-2,2-dimethylcyclopropane-1-carboxylate
CID 67880333
sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
CID 173414595
methyl 2,4-dioxocyclohexane-1-carboxylate
CID 54185226
trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
CID 175957465
CID 175957465
methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate
CID 54357445
methyl 2,2-dimethyl-3-methylidenecyclopropane-1-carboxylate
CID 45089915
methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate
CID 97292714
cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 98185650
cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 7307937

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate (CID 18755553) is methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate is COC(=O)C1C(=O)CC(=O)CC1(C)C(F)(F)F.
What is the InChIKey of methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is CXUNSFYXNQZSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O4/c1-9(10(11,12)13)4-5(14)3-6(15)7(9)8(16)17-2/h7H,3-4H2,1-2H3.
What are the key properties of methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate?
methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 252.19 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18755553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).