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

C14H7F13O4 — CID 23544900

IUPAC(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
SMILESC=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
InChIInChI=1S/C14H7F13O4/c1-3(2)4(28)31-8-11(20,21)5(15)9(16,17)6(29,13(8,24)25)12(22,23)7(30,10(5,18)19)14(8,26)27/h29-30H,1H2,2H3
InChIKeyZNDDBTACWZUTGP-UHFFFAOYSA-N
MW486.18 g/mol
LogP2.87
Rot. Bonds2

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

(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-methylprop-2-enoate (PubChem CID 23544900) has the molecular formula C14H7F13O4 and a molecular weight of 486.18 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-methylprop-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-methylprop-2-enoate
PubChem CID23544900
Molecular FormulaC14H7F13O4
Molecular Weight486.18 g/mol
Exact Mass486.01
IUPAC Name(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
SMILESC=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
InChIInChI=1S/C14H7F13O4/c1-3(2)4(28)31-8-11(20,21)5(15)9(16,17)6(29,13(8,24)25)12(22,23)7(30,10(5,18)19)14(8,26)27/h29-30H,1H2,2H3
InChIKeyZNDDBTACWZUTGP-UHFFFAOYSA-N
XLogP2.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.18
LogP ≤ 52.87
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-methylprop-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-methylprop-2-enoate (CID 23544900) is (2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-methylprop-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-methylprop-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-methylprop-2-enoate is C=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.
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-methylprop-2-enoate?
The InChIKey is ZNDDBTACWZUTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F13O4/c1-3(2)4(28)31-8-11(20,21)5(15)9(16,17)6(29,13(8,24)25)12(22,23)7(30,10(5,18)19)14(8,26)27/h29-30H,1H2,2H3.
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-methylprop-2-enoate?
(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-methylprop-2-enoate has a molecular weight of 486.18 g/mol, XLogP of 2.87, 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-methylprop-2-enoate is sourced from PubChem (CID 23544900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).