2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate

C20H26F6O3 — CID 58823572

IUPAC2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
SMILESC=C(COC(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26F6O3/c1-11(10-28-16(19(21,22)23)20(24,25)26)15(27)29-17(2,3)18-7-12-4-13(8-18)6-14(5-12)9-18/h12-14,16H,1,4-10H2,2-3H3
InChIKeyGZTKDFQNAXQCEL-UHFFFAOYSA-N
MW428.41 g/mol
LogP5.59
Rot. Bonds6

About 2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate

2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate (PubChem CID 58823572) has the molecular formula C20H26F6O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
PubChem CID58823572
Molecular FormulaC20H26F6O3
Molecular Weight428.41 g/mol
Exact Mass428.18
IUPAC Name2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
SMILESC=C(COC(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26F6O3/c1-11(10-28-16(19(21,22)23)20(24,25)26)15(27)29-17(2,3)18-7-12-4-13(8-18)6-14(5-12)9-18/h12-14,16H,1,4-10H2,2-3H3
InChIKeyGZTKDFQNAXQCEL-UHFFFAOYSA-N
XLogP5.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.59
H-Bond Donors ≤ 50
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-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate (CID 58823572) is 2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate is C=C(COC(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate?
The InChIKey is GZTKDFQNAXQCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6O3/c1-11(10-28-16(19(21,22)23)20(24,25)26)15(27)29-17(2,3)18-7-12-4-13(8-18)6-14(5-12)9-18/h12-14,16H,1,4-10H2,2-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate?
2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate has a molecular weight of 428.41 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate is sourced from PubChem (CID 58823572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).