(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate

C13H12F12O2 — CID 18739193

IUPAC(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H12F12O2/c1-5(2)6(26)27-8(3,4)10(18,19)12(22,23)13(24,25)11(20,21)9(16,17)7(14)15/h7H,1H2,2-4H3
InChIKeyVYRFTWORPMABCB-UHFFFAOYSA-N
MW428.21 g/mol
LogP5.33
Rot. Bonds8

About (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate

(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate (PubChem CID 18739193) has the molecular formula C13H12F12O2 and a molecular weight of 428.21 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate
PubChem CID18739193
Molecular FormulaC13H12F12O2
Molecular Weight428.21 g/mol
Exact Mass428.06
IUPAC Name(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H12F12O2/c1-5(2)6(26)27-8(3,4)10(18,19)12(22,23)13(24,25)11(20,21)9(16,17)7(14)15/h7H,1H2,2-4H3
InChIKeyVYRFTWORPMABCB-UHFFFAOYSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.21
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate (CID 18739193) is (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate?
The InChIKey is VYRFTWORPMABCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F12O2/c1-5(2)6(26)27-8(3,4)10(18,19)12(22,23)13(24,25)11(20,21)9(16,17)7(14)15/h7H,1H2,2-4H3.
What are the key properties of (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate?
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate has a molecular weight of 428.21 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-2-methyloctan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 18739193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).