3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid

C13H17F3O4 — CID 173355240

IUPAC3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)C1=C(C)CC(C)(C(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C13H17F3O4/c1-4-20-11(19)8-5-9(10(17)18)12(3,6-7(8)2)13(14,15)16/h9H,4-6H2,1-3H3,(H,17,18)
InChIKeyGCORLKTVFAAXIO-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.93
Rot. Bonds3

About 3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid

3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 173355240) has the molecular formula C13H17F3O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID173355240
Molecular FormulaC13H17F3O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Name3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)C1=C(C)CC(C)(C(F)(F)F)C(C(=O)O)C1
InChIInChI=1S/C13H17F3O4/c1-4-20-11(19)8-5-9(10(17)18)12(3,6-7(8)2)13(14,15)16/h9H,4-6H2,1-3H3,(H,17,18)
InChIKeyGCORLKTVFAAXIO-UHFFFAOYSA-N
XLogP2.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-Ethoxy-4,4-difluoro-5-oxopentan-2-yl)-5,5-dimethylcyclohexene-1-carboxylic acid
CID 175877597
8a-Ethyl 2-methyl (4aR,8aS)-3-oxoperhydro-2,8a-naphthalenedicarboxylate
CID 139064977
Diethyl 1-ethyl-4-hydroxycyclohex-3-ene-1,3-dicarboxylate
CID 71100162
4-Ethyl-5,6,6-trimethyl-2-(2-methylbutoxycarbonyl)cyclohexene-1-carboxylic acid
CID 150716679
Carbon dioxide;diethyl 1-ethyl-4-hydroxycyclohex-3-ene-1,3-dicarboxylate
CID 157337485
1-(3-Hexoxycarbonyl-6-methylhept-3-en-4-yl)cyclohexane-1,3-dicarboxylic acid
CID 174485153
Diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate
CID 134096398

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid (CID 173355240) is 3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid is CCOC(=O)C1=C(C)CC(C)(C(F)(F)F)C(C(=O)O)C1.
What is the InChIKey of 3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GCORLKTVFAAXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O4/c1-4-20-11(19)8-5-9(10(17)18)12(3,6-7(8)2)13(14,15)16/h9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid?
3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-4,6-dimethyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 173355240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).