ethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate

C12H19F3O4 — CID 121279373

IUPACethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(COC)CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3O4/c1-3-19-9(16)10(8-18-2)4-6-11(17,7-5-10)12(13,14)15/h17H,3-8H2,1-2H3
InChIKeyZQXHYZWJNHFOET-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.05
Rot. Bonds4

About ethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate

ethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 121279373) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID121279373
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Nameethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(COC)CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3O4/c1-3-19-9(16)10(8-18-2)4-6-11(17,7-5-10)12(13,14)15/h17H,3-8H2,1-2H3
InChIKeyZQXHYZWJNHFOET-UHFFFAOYSA-N
XLogP2.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 121279373) is ethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(COC)CCC(O)(C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is ZQXHYZWJNHFOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-3-19-9(16)10(8-18-2)4-6-11(17,7-5-10)12(13,14)15/h17H,3-8H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
ethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 284.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-(methoxymethyl)-4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 121279373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).