ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate

C12H18F2O3 — CID 86710078

IUPACethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCC1CCC(F)(F)CC1
InChIInChI=1S/C12H18F2O3/c1-2-17-11(16)10(15)4-3-9-5-7-12(13,14)8-6-9/h9H,2-8H2,1H3
InChIKeyXOARMWDSPGOTRL-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.72
Rot. Bonds5

About ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate

ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate (PubChem CID 86710078) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate
PubChem CID86710078
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Nameethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCC1CCC(F)(F)CC1
InChIInChI=1S/C12H18F2O3/c1-2-17-11(16)10(15)4-3-9-5-7-12(13,14)8-6-9/h9H,2-8H2,1H3
InChIKeyXOARMWDSPGOTRL-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate?
The IUPAC name of ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate (CID 86710078) is ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate.
What is the SMILES notation for ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate?
The canonical SMILES for ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate is CCOC(=O)C(=O)CCC1CCC(F)(F)CC1.
What is the InChIKey of ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate?
The InChIKey is XOARMWDSPGOTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O3/c1-2-17-11(16)10(15)4-3-9-5-7-12(13,14)8-6-9/h9H,2-8H2,1H3.
What are the key properties of ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate?
ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate has a molecular weight of 248.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate is sourced from PubChem (CID 86710078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).