methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate

C11H13F5O4 — CID 23108406

IUPACmethyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(O)(C(F)(F)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H13F5O4/c1-20-7(17)6-2-4-9(19,5-3-6)10(12,13)8(18)11(14,15)16/h6,19H,2-5H2,1H3
InChIKeyHEBJOWRMGCSGIG-UHFFFAOYSA-N
MW304.21 g/mol
LogP1.85
Rot. Bonds3

About methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate

methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate (PubChem CID 23108406) has the molecular formula C11H13F5O4 and a molecular weight of 304.21 g/mol. Its IUPAC name is methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate
PubChem CID23108406
Molecular FormulaC11H13F5O4
Molecular Weight304.21 g/mol
Exact Mass304.07
IUPAC Namemethyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(O)(C(F)(F)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H13F5O4/c1-20-7(17)6-2-4-9(19,5-3-6)10(12,13)8(18)11(14,15)16/h6,19H,2-5H2,1H3
InChIKeyHEBJOWRMGCSGIG-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate (CID 23108406) is methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(O)(C(F)(F)C(=O)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate?
The InChIKey is HEBJOWRMGCSGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5O4/c1-20-7(17)6-2-4-9(19,5-3-6)10(12,13)8(18)11(14,15)16/h6,19H,2-5H2,1H3.
What are the key properties of methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate?
methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate has a molecular weight of 304.21 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23108406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).