[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate

C18H24F6O2 — CID 130411405

IUPAC[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24F6O2/c1-14(2,3)13(25)26-16(17(19,20)21,18(22,23)24)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3
InChIKeyMPWRPUNJRHGAKY-UHFFFAOYSA-N
MW386.38 g/mol
LogP5.66
Rot. Bonds2

About [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate

[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate (PubChem CID 130411405) has the molecular formula C18H24F6O2 and a molecular weight of 386.38 g/mol. Its IUPAC name is [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate
PubChem CID130411405
Molecular FormulaC18H24F6O2
Molecular Weight386.38 g/mol
Exact Mass386.17
IUPAC Name[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24F6O2/c1-14(2,3)13(25)26-16(17(19,20)21,18(22,23)24)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3
InChIKeyMPWRPUNJRHGAKY-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate (CID 130411405) is [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is MPWRPUNJRHGAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O2/c1-14(2,3)13(25)26-16(17(19,20)21,18(22,23)24)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3.
What are the key properties of [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate?
[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 386.38 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 130411405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).