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

C16H10F14O2 — CID 23544906

IUPAC(2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F
InChIInChI=1S/C16H10F14O2/c1-4-7(32-6(31)5(2)3)8(17)12(21,22)10(19)14(25,26)9(7,18)15(27,28)11(20,13(8,23)24)16(10,29)30/h2,4H2,1,3H3
InChIKeyPDVSCUHJNIXPJU-UHFFFAOYSA-N
MW500.23 g/mol
LogP5.30
Rot. Bonds3

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

(2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate (PubChem CID 23544906) has the molecular formula C16H10F14O2 and a molecular weight of 500.23 g/mol. Its IUPAC name is (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate
PubChem CID23544906
Molecular FormulaC16H10F14O2
Molecular Weight500.23 g/mol
Exact Mass500.05
IUPAC Name(2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F
InChIInChI=1S/C16H10F14O2/c1-4-7(32-6(31)5(2)3)8(17)12(21,22)10(19)14(25,26)9(7,18)15(27,28)11(20,13(8,23)24)16(10,29)30/h2,4H2,1,3H3
InChIKeyPDVSCUHJNIXPJU-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.23
LogP ≤ 55.30
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-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate (CID 23544906) is (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F.
What is the InChIKey of (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate?
The InChIKey is PDVSCUHJNIXPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F14O2/c1-4-7(32-6(31)5(2)3)8(17)12(21,22)10(19)14(25,26)9(7,18)15(27,28)11(20,13(8,23)24)16(10,29)30/h2,4H2,1,3H3.
What are the key properties of (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate?
(2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate has a molecular weight of 500.23 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 23544906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).