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

C11H17F3O3 — CID 121279371

IUPACethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3O3/c1-3-17-8(15)9(2)4-6-10(16,7-5-9)11(12,13)14/h16H,3-7H2,1-2H3
InChIKeyAXZQHWOJJZRLBD-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.42
Rot. Bonds2

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

ethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 121279371) has the molecular formula C11H17F3O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID121279371
Molecular FormulaC11H17F3O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Nameethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3O3/c1-3-17-8(15)9(2)4-6-10(16,7-5-9)11(12,13)14/h16H,3-7H2,1-2H3
InChIKeyAXZQHWOJJZRLBD-UHFFFAOYSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 121279371) is ethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(O)(C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is AXZQHWOJJZRLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3/c1-3-17-8(15)9(2)4-6-10(16,7-5-9)11(12,13)14/h16H,3-7H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate?
ethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 254.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 121279371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).