1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate

C12H18F2O4 — CID 58472045

IUPAC1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate
SMILESC=C(C)C(=O)OCC(CC)OC(=O)C(F)(F)CC
InChIInChI=1S/C12H18F2O4/c1-5-9(7-17-10(15)8(3)4)18-11(16)12(13,14)6-2/h9H,3,5-7H2,1-2,4H3
InChIKeyKSRRKVJBLRFTLP-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.47
Rot. Bonds7

About 1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate

1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate (PubChem CID 58472045) has the molecular formula C12H18F2O4 and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate
PubChem CID58472045
Molecular FormulaC12H18F2O4
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate
SMILESC=C(C)C(=O)OCC(CC)OC(=O)C(F)(F)CC
InChIInChI=1S/C12H18F2O4/c1-5-9(7-17-10(15)8(3)4)18-11(16)12(13,14)6-2/h9H,3,5-7H2,1-2,4H3
InChIKeyKSRRKVJBLRFTLP-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.47
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 1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate?
The IUPAC name of 1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate (CID 58472045) is 1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate.
What is the SMILES notation for 1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate?
The canonical SMILES for 1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate is C=C(C)C(=O)OCC(CC)OC(=O)C(F)(F)CC.
What is the InChIKey of 1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate?
The InChIKey is KSRRKVJBLRFTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O4/c1-5-9(7-17-10(15)8(3)4)18-11(16)12(13,14)6-2/h9H,3,5-7H2,1-2,4H3.
What are the key properties of 1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate?
1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate has a molecular weight of 264.27 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoyloxy)butan-2-yl 2,2-difluorobutanoate is sourced from PubChem (CID 58472045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).