ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate

C10H14F2O3 — CID 102175201

IUPACethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate
SMILESCCOC(=O)/C(F)=C(/F)C(=O)C(C)(C)C
InChIInChI=1S/C10H14F2O3/c1-5-15-9(14)7(12)6(11)8(13)10(2,3)4/h5H2,1-4H3/b7-6-
InChIKeyAGXWCVXQTVVBCN-SREVYHEPSA-N
MW220.21 g/mol
LogP2.32
Rot. Bonds3

About ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate

ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate (PubChem CID 102175201) has the molecular formula C10H14F2O3 and a molecular weight of 220.21 g/mol. Its IUPAC name is ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate
PubChem CID102175201
Molecular FormulaC10H14F2O3
Molecular Weight220.21 g/mol
Exact Mass220.09
IUPAC Nameethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate
SMILESCCOC(=O)/C(F)=C(/F)C(=O)C(C)(C)C
InChIInChI=1S/C10H14F2O3/c1-5-15-9(14)7(12)6(11)8(13)10(2,3)4/h5H2,1-4H3/b7-6-
InChIKeyAGXWCVXQTVVBCN-SREVYHEPSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (E)-2,3-difluoro-4-methylhex-2-enoate
CID 13485853
ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate
CID 134941971
ethyl (Z)-2,3-difluorohex-2-enoate
CID 11829986
Ethyl 2,3-difluorohex-2-enoate
CID 57375334
ethyl (Z)-2-fluoro-3,4,4-trimethylpent-2-enoate
CID 101475233
ethyl (Z)-3-(fluoromethyl)-2-methyl-4-oxopent-2-enoate
CID 132601216

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate?
The IUPAC name of ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate (CID 102175201) is ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate.
What is the SMILES notation for ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate?
The canonical SMILES for ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate is CCOC(=O)/C(F)=C(/F)C(=O)C(C)(C)C.
What is the InChIKey of ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate?
The InChIKey is AGXWCVXQTVVBCN-SREVYHEPSA-N. The full InChI is InChI=1S/C10H14F2O3/c1-5-15-9(14)7(12)6(11)8(13)10(2,3)4/h5H2,1-4H3/b7-6-.
What are the key properties of ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate?
ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate has a molecular weight of 220.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2,3-difluoro-5,5-dimethyl-4-oxohex-2-enoate is sourced from PubChem (CID 102175201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).