methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate

C10H14F2O4 — CID 87181896

IUPACmethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate
SMILESCCOC=C(C(=O)OC)C(=O)C(F)(F)CC
InChIInChI=1S/C10H14F2O4/c1-4-10(11,12)8(13)7(6-16-5-2)9(14)15-3/h6H,4-5H2,1-3H3
InChIKeyYVMSLMMYOMGVRC-UHFFFAOYSA-N
MW236.21 g/mol
LogP1.69
Rot. Bonds6

About methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate

methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate (PubChem CID 87181896) has the molecular formula C10H14F2O4 and a molecular weight of 236.21 g/mol. Its IUPAC name is methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate
PubChem CID87181896
Molecular FormulaC10H14F2O4
Molecular Weight236.21 g/mol
Exact Mass236.09
IUPAC Namemethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate
SMILESCCOC=C(C(=O)OC)C(=O)C(F)(F)CC
InChIInChI=1S/C10H14F2O4/c1-4-10(11,12)8(13)7(6-16-5-2)9(14)15-3/h6H,4-5H2,1-3H3
InChIKeyYVMSLMMYOMGVRC-UHFFFAOYSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate 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 methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate?
The IUPAC name of methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate (CID 87181896) is methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate.
What is the SMILES notation for methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate?
The canonical SMILES for methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate is CCOC=C(C(=O)OC)C(=O)C(F)(F)CC.
What is the InChIKey of methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate?
The InChIKey is YVMSLMMYOMGVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O4/c1-4-10(11,12)8(13)7(6-16-5-2)9(14)15-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate?
methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate has a molecular weight of 236.21 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate is sourced from PubChem (CID 87181896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).