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

C13H5F13O4 — CID 23544901

IUPAC(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) prop-2-enoate
SMILESC=CC(=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/C13H5F13O4/c1-2-3(27)30-7-10(19,20)4(14)8(15,16)5(28,12(7,23)24)11(21,22)6(29,9(4,17)18)13(7,25)26/h2,28-29H,1H2
InChIKeyNTLREEIANBDHLO-UHFFFAOYSA-N
MW472.15 g/mol
LogP2.48
Rot. Bonds2

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

(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) prop-2-enoate (PubChem CID 23544901) has the molecular formula C13H5F13O4 and a molecular weight of 472.15 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) 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) prop-2-enoate
PubChem CID23544901
Molecular FormulaC13H5F13O4
Molecular Weight472.15 g/mol
Exact Mass472.00
IUPAC Name(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) prop-2-enoate
SMILESC=CC(=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/C13H5F13O4/c1-2-3(27)30-7-10(19,20)4(14)8(15,16)5(28,12(7,23)24)11(21,22)6(29,9(4,17)18)13(7,25)26/h2,28-29H,1H2
InChIKeyNTLREEIANBDHLO-UHFFFAOYSA-N
XLogP2.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.15
LogP ≤ 52.48
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) 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) prop-2-enoate (CID 23544901) is (2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) 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) 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) prop-2-enoate is C=CC(=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) prop-2-enoate?
The InChIKey is NTLREEIANBDHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F13O4/c1-2-3(27)30-7-10(19,20)4(14)8(15,16)5(28,12(7,23)24)11(21,22)6(29,9(4,17)18)13(7,25)26/h2,28-29H,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) prop-2-enoate?
(2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-dihydroxy-1-adamantyl) prop-2-enoate has a molecular weight of 472.15 g/mol, XLogP of 2.48, 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) prop-2-enoate is sourced from PubChem (CID 23544901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).