2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid

C12H16F2O5 — CID 164746777

IUPAC2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid
SMILESCCOC(=O)C=C1CCC(O)(C(F)(F)C(=O)O)CC1
InChIInChI=1S/C12H16F2O5/c1-2-19-9(15)7-8-3-5-11(18,6-4-8)12(13,14)10(16)17/h7,18H,2-6H2,1H3,(H,16,17)/b8-7-
InChIKeyCGLSOQNXSKZBCH-FPLPWBNLSA-N
MW278.25 g/mol
LogP1.50
Rot. Bonds4

About 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid

2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid (PubChem CID 164746777) has the molecular formula C12H16F2O5 and a molecular weight of 278.25 g/mol. Its IUPAC name is 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid
PubChem CID164746777
Molecular FormulaC12H16F2O5
Molecular Weight278.25 g/mol
Exact Mass278.10
IUPAC Name2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid
SMILESCCOC(=O)C=C1CCC(O)(C(F)(F)C(=O)O)CC1
InChIInChI=1S/C12H16F2O5/c1-2-19-9(15)7-8-3-5-11(18,6-4-8)12(13,14)10(16)17/h7,18H,2-6H2,1H3,(H,16,17)/b8-7-
InChIKeyCGLSOQNXSKZBCH-FPLPWBNLSA-N
XLogP1.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid (CID 164746777) is 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid is CCOC(=O)C=C1CCC(O)(C(F)(F)C(=O)O)CC1.
What is the InChIKey of 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid?
The InChIKey is CGLSOQNXSKZBCH-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H16F2O5/c1-2-19-9(15)7-8-3-5-11(18,6-4-8)12(13,14)10(16)17/h7,18H,2-6H2,1H3,(H,16,17)/b8-7-.
What are the key properties of 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid?
2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid has a molecular weight of 278.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 164746777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).