bis[3-(difluoromethyl)but-3-enyl] oxalate

C12H14F4O4 — CID 155640800

IUPACbis[3-(difluoromethyl)but-3-enyl] oxalate
SMILESC=C(CCOC(=O)C(=O)OCCC(=C)C(F)F)C(F)F
InChIInChI=1S/C12H14F4O4/c1-7(9(13)14)3-5-19-11(17)12(18)20-6-4-8(2)10(15)16/h9-10H,1-6H2
InChIKeyXJPQMBRVGXYLJD-UHFFFAOYSA-N
MW298.23 g/mol
LogP2.50
Rot. Bonds8

About bis[3-(difluoromethyl)but-3-enyl] oxalate

bis[3-(difluoromethyl)but-3-enyl] oxalate (PubChem CID 155640800) has the molecular formula C12H14F4O4 and a molecular weight of 298.23 g/mol. Its IUPAC name is bis[3-(difluoromethyl)but-3-enyl] oxalate.

Molecular Properties

Compound Namebis[3-(difluoromethyl)but-3-enyl] oxalate
PubChem CID155640800
Molecular FormulaC12H14F4O4
Molecular Weight298.23 g/mol
Exact Mass298.08
IUPAC Namebis[3-(difluoromethyl)but-3-enyl] oxalate
SMILESC=C(CCOC(=O)C(=O)OCCC(=C)C(F)F)C(F)F
InChIInChI=1S/C12H14F4O4/c1-7(9(13)14)3-5-19-11(17)12(18)20-6-4-8(2)10(15)16/h9-10H,1-6H2
InChIKeyXJPQMBRVGXYLJD-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis[3-(difluoromethyl)but-3-enyl] oxalate 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

1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate
CID 155640793
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-O-propan-2-yl oxalate
CID 166723292
4-(4-hydroxy-2-methylidenebutanoyl)oxy-2-methylidenebutanoic acid
CID 57167665
3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid
CID 87784582
butyl 3,4-difluoro-2-methylidenebutanoate
CID 19901772
butyl 3-fluoro-2-methylidenepentanoate
CID 175124553
3,5-dioxohexyl 2-methylprop-2-enoate
CID 22149505
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
[(Z)-tetradec-12-enyl] 2-fluoroprop-2-enoate
CID 171776219

Frequently Asked Questions

What is the IUPAC name of bis[3-(difluoromethyl)but-3-enyl] oxalate?
The IUPAC name of bis[3-(difluoromethyl)but-3-enyl] oxalate (CID 155640800) is bis[3-(difluoromethyl)but-3-enyl] oxalate.
What is the SMILES notation for bis[3-(difluoromethyl)but-3-enyl] oxalate?
The canonical SMILES for bis[3-(difluoromethyl)but-3-enyl] oxalate is C=C(CCOC(=O)C(=O)OCCC(=C)C(F)F)C(F)F.
What is the InChIKey of bis[3-(difluoromethyl)but-3-enyl] oxalate?
The InChIKey is XJPQMBRVGXYLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4O4/c1-7(9(13)14)3-5-19-11(17)12(18)20-6-4-8(2)10(15)16/h9-10H,1-6H2.
What are the key properties of bis[3-(difluoromethyl)but-3-enyl] oxalate?
bis[3-(difluoromethyl)but-3-enyl] oxalate has a molecular weight of 298.23 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(difluoromethyl)but-3-enyl] oxalate is sourced from PubChem (CID 155640800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).