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

C13HF17O3 — CID 59653683

IUPAC(2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate
SMILESO=C(OC12C(F)(F)C3(O)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)C(F)=C(F)F
InChIInChI=1S/C13HF17O3/c14-1(2(15)16)3(31)33-7-11(25,26)4(17)8(19,20)5(18,12(7,27)28)10(23,24)6(32,9(4,21)22)13(7,29)30/h32H
InChIKeyNKBJACJWFWBDCL-UHFFFAOYSA-N
MW528.11 g/mol
LogP4.35
Rot. Bonds2

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

(2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate (PubChem CID 59653683) has the molecular formula C13HF17O3 and a molecular weight of 528.11 g/mol. Its IUPAC name is (2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate.

Molecular Properties

Compound Name(2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate
PubChem CID59653683
Molecular FormulaC13HF17O3
Molecular Weight528.11 g/mol
Exact Mass527.97
IUPAC Name(2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate
SMILESO=C(OC12C(F)(F)C3(O)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)C(F)=C(F)F
InChIInChI=1S/C13HF17O3/c14-1(2(15)16)3(31)33-7-11(25,26)4(17)8(19,20)5(18,12(7,27)28)10(23,24)6(32,9(4,21)22)13(7,29)30/h32H
InChIKeyNKBJACJWFWBDCL-UHFFFAOYSA-N
XLogP4.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.11
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate?
The IUPAC name of (2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate (CID 59653683) is (2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate.
What is the SMILES notation for (2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate?
The canonical SMILES for (2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate is O=C(OC12C(F)(F)C3(O)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)C(F)=C(F)F.
What is the InChIKey of (2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate?
The InChIKey is NKBJACJWFWBDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13HF17O3/c14-1(2(15)16)3(31)33-7-11(25,26)4(17)8(19,20)5(18,12(7,27)28)10(23,24)6(32,9(4,21)22)13(7,29)30/h32H.
What are the key properties of (2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate?
(2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate has a molecular weight of 528.11 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate is sourced from PubChem (CID 59653683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).