1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate

C12H6F16O2 — CID 22719158

IUPAC1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F16O2/c1-3(2)4(29)30-5(13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h5H,1H2,2H3
InChIKeyLBMRGFURPWRBCI-UHFFFAOYSA-N
MW486.15 g/mol
LogP5.78
Rot. Bonds8

About 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate (PubChem CID 22719158) has the molecular formula C12H6F16O2 and a molecular weight of 486.15 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate
PubChem CID22719158
Molecular FormulaC12H6F16O2
Molecular Weight486.15 g/mol
Exact Mass486.01
IUPAC Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F16O2/c1-3(2)4(29)30-5(13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h5H,1H2,2H3
InChIKeyLBMRGFURPWRBCI-UHFFFAOYSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.15
LogP ≤ 55.78
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 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate (CID 22719158) is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate?
The InChIKey is LBMRGFURPWRBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F16O2/c1-3(2)4(29)30-5(13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h5H,1H2,2H3.
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate?
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate has a molecular weight of 486.15 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl 2-methylprop-2-enoate is sourced from PubChem (CID 22719158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).