1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate

C11H12F6O4 — CID 58013554

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate
SMILESC=C(C)C(=O)OC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O4/c1-5(2)6(18)21-9(3,4)8(19)20-7(10(12,13)14)11(15,16)17/h7H,1H2,2-4H3
InChIKeyZDQZPEQDOALGMK-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.92
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate (PubChem CID 58013554) has the molecular formula C11H12F6O4 and a molecular weight of 322.20 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate
PubChem CID58013554
Molecular FormulaC11H12F6O4
Molecular Weight322.20 g/mol
Exact Mass322.06
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate
SMILESC=C(C)C(=O)OC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O4/c1-5(2)6(18)21-9(3,4)8(19)20-7(10(12,13)14)11(15,16)17/h7H,1H2,2-4H3
InChIKeyZDQZPEQDOALGMK-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.92
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 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate (CID 58013554) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate is C=C(C)C(=O)OC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate?
The InChIKey is ZDQZPEQDOALGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O4/c1-5(2)6(18)21-9(3,4)8(19)20-7(10(12,13)14)11(15,16)17/h7H,1H2,2-4H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate has a molecular weight of 322.20 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate is sourced from PubChem (CID 58013554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).