2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate

C9H11F2O4- — CID 58413439

IUPAC2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OC(CC)C(F)(F)C(=O)[O-]
InChIInChI=1S/C9H12F2O4/c1-4-6(9(10,11)8(13)14)15-7(12)5(2)3/h6H,2,4H2,1,3H3,(H,13,14)/p-1
InChIKeyDDUNNQRNNRSLOA-UHFFFAOYSA-M
MW221.18 g/mol
LogP0.27
Rot. Bonds5

About 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate

2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate (PubChem CID 58413439) has the molecular formula C9H11F2O4- and a molecular weight of 221.18 g/mol. Its IUPAC name is 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate.

Molecular Properties

Compound Name2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
PubChem CID58413439
Molecular FormulaC9H11F2O4-
Molecular Weight221.18 g/mol
Exact Mass221.06
IUPAC Name2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OC(CC)C(F)(F)C(=O)[O-]
InChIInChI=1S/C9H12F2O4/c1-4-6(9(10,11)8(13)14)15-7(12)5(2)3/h6H,2,4H2,1,3H3,(H,13,14)/p-1
InChIKeyDDUNNQRNNRSLOA-UHFFFAOYSA-M
XLogP0.27
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate?
The IUPAC name of 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate (CID 58413439) is 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate.
What is the SMILES notation for 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate?
The canonical SMILES for 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate is C=C(C)C(=O)OC(CC)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate?
The InChIKey is DDUNNQRNNRSLOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12F2O4/c1-4-6(9(10,11)8(13)14)15-7(12)5(2)3/h6H,2,4H2,1,3H3,(H,13,14)/p-1.
What are the key properties of 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate?
2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate has a molecular weight of 221.18 g/mol, XLogP of 0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate is sourced from PubChem (CID 58413439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).