3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate

C11H16F2O4 — CID 88573524

IUPAC3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate
SMILESC=C(C)C(=O)OCCCOC(=O)C(F)(F)CC
InChIInChI=1S/C11H16F2O4/c1-4-11(12,13)10(15)17-7-5-6-16-9(14)8(2)3/h2,4-7H2,1,3H3
InChIKeyFKPMFUFRGTWQKU-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.08
Rot. Bonds7

About 3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate

3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate (PubChem CID 88573524) has the molecular formula C11H16F2O4 and a molecular weight of 250.24 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate
PubChem CID88573524
Molecular FormulaC11H16F2O4
Molecular Weight250.24 g/mol
Exact Mass250.10
IUPAC Name3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate
SMILESC=C(C)C(=O)OCCCOC(=O)C(F)(F)CC
InChIInChI=1S/C11H16F2O4/c1-4-11(12,13)10(15)17-7-5-6-16-9(14)8(2)3/h2,4-7H2,1,3H3
InChIKeyFKPMFUFRGTWQKU-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2,2-difluorobutanoate
CID 88537819
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
8,8-dimethyldecyl 2-methylprop-2-enoate
CID 58241592
6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
CID 59782884
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
butyl 2-methylprop-2-enoate;ethene
CID 158758814
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate
CID 162509327

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate (CID 88573524) is 3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate is C=C(C)C(=O)OCCCOC(=O)C(F)(F)CC.
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate?
The InChIKey is FKPMFUFRGTWQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O4/c1-4-11(12,13)10(15)17-7-5-6-16-9(14)8(2)3/h2,4-7H2,1,3H3.
What are the key properties of 3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate?
3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate has a molecular weight of 250.24 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate is sourced from PubChem (CID 88573524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).