(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate

C14H4F16O4 — CID 23544902

IUPAC(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12C(F)(F)C3(O)C(F)(F)C(O)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)C(F)(F)F
InChIInChI=1S/C14H4F16O4/c1-2(4(15,16)17)3(31)34-8-11(23,24)5(18)9(19,20)6(32,13(8,27)28)12(25,26)7(33,10(5,21)22)14(8,29)30/h32-33H,1H2
InChIKeyOVBXWPQTWJWPNM-UHFFFAOYSA-N
MW540.15 g/mol
LogP3.41
Rot. Bonds2

About (2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate

(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 23544902) has the molecular formula C14H4F16O4 and a molecular weight of 540.15 g/mol. Its IUPAC name is (2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID23544902
Molecular FormulaC14H4F16O4
Molecular Weight540.15 g/mol
Exact Mass539.99
IUPAC Name(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12C(F)(F)C3(O)C(F)(F)C(O)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)C(F)(F)F
InChIInChI=1S/C14H4F16O4/c1-2(4(15,16)17)3(31)34-8-11(23,24)5(18)9(19,20)6(32,13(8,27)28)12(25,26)7(33,10(5,21)22)14(8,29)30/h32-33H,1H2
InChIKeyOVBXWPQTWJWPNM-UHFFFAOYSA-N
XLogP3.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.15
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate (CID 23544902) is (2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC12C(F)(F)C3(O)C(F)(F)C(O)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F)C(F)(F)F.
What is the InChIKey of (2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is OVBXWPQTWJWPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F16O4/c1-2(4(15,16)17)3(31)34-8-11(23,24)5(18)9(19,20)6(32,13(8,27)28)12(25,26)7(33,10(5,21)22)14(8,29)30/h32-33H,1H2.
What are the key properties of (2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate?
(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 540.15 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23544902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).