dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate

C12H19FO4 — CID 164680757

IUPACdimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate
SMILESCOC(=O)C(CF)(C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H19FO4/c1-16-10(14)12(8-13,11(15)17-2)9-6-4-3-5-7-9/h9H,3-8H2,1-2H3
InChIKeyRJCSHBIGTXISJJ-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.87
Rot. Bonds4

About dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate

dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate (PubChem CID 164680757) has the molecular formula C12H19FO4 and a molecular weight of 246.28 g/mol. Its IUPAC name is dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate
PubChem CID164680757
Molecular FormulaC12H19FO4
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Namedimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate
SMILESCOC(=O)C(CF)(C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H19FO4/c1-16-10(14)12(8-13,11(15)17-2)9-6-4-3-5-7-9/h9H,3-8H2,1-2H3
InChIKeyRJCSHBIGTXISJJ-UHFFFAOYSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate?
The IUPAC name of dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate (CID 164680757) is dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate.
What is the SMILES notation for dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate?
The canonical SMILES for dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate is COC(=O)C(CF)(C(=O)OC)C1CCCCC1.
What is the InChIKey of dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate?
The InChIKey is RJCSHBIGTXISJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO4/c1-16-10(14)12(8-13,11(15)17-2)9-6-4-3-5-7-9/h9H,3-8H2,1-2H3.
What are the key properties of dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate?
dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate has a molecular weight of 246.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyclohexyl-2-(fluoromethyl)propanedioate is sourced from PubChem (CID 164680757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).