(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate

C14H5F15O2 — CID 23544896

IUPAC(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C14H5F15O2/c1-3(2)4(30)31-8-12(24,25)5(15)9(18,19)6(16,13(8,26)27)11(22,23)7(17,10(5,20)21)14(8,28)29/h1H2,2H3
InChIKeyQDEMGMGYWDCWSD-UHFFFAOYSA-N
MW490.16 g/mol
LogP4.82
Rot. Bonds2

About (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate

(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate (PubChem CID 23544896) has the molecular formula C14H5F15O2 and a molecular weight of 490.16 g/mol. Its IUPAC name is (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate
PubChem CID23544896
Molecular FormulaC14H5F15O2
Molecular Weight490.16 g/mol
Exact Mass490.01
IUPAC Name(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C14H5F15O2/c1-3(2)4(30)31-8-12(24,25)5(15)9(18,19)6(16,13(8,26)27)11(22,23)7(17,10(5,20)21)14(8,28)29/h1H2,2H3
InChIKeyQDEMGMGYWDCWSD-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.16
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate (CID 23544896) is (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F.
What is the InChIKey of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate?
The InChIKey is QDEMGMGYWDCWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F15O2/c1-3(2)4(30)31-8-12(24,25)5(15)9(18,19)6(16,13(8,26)27)11(22,23)7(17,10(5,20)21)14(8,28)29/h1H2,2H3.
What are the key properties of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate?
(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate has a molecular weight of 490.16 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 23544896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).