[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate

C18H23F5O3 — CID 58995476

IUPAC[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23F5O3/c1-9(2)14(24)26-16(17(19,20)15(3,25)18(21,22)23)12-5-10-4-11(7-12)8-13(16)6-10/h10-13,25H,1,4-8H2,2-3H3
InChIKeyRXHCGXBERSKCEQ-UHFFFAOYSA-N
MW382.37 g/mol
LogP4.25
Rot. Bonds4

About [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate

[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate (PubChem CID 58995476) has the molecular formula C18H23F5O3 and a molecular weight of 382.37 g/mol. Its IUPAC name is [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate
PubChem CID58995476
Molecular FormulaC18H23F5O3
Molecular Weight382.37 g/mol
Exact Mass382.16
IUPAC Name[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23F5O3/c1-9(2)14(24)26-16(17(19,20)15(3,25)18(21,22)23)12-5-10-4-11(7-12)8-13(16)6-10/h10-13,25H,1,4-8H2,2-3H3
InChIKeyRXHCGXBERSKCEQ-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
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-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate (CID 58995476) is [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate?
The InChIKey is RXHCGXBERSKCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5O3/c1-9(2)14(24)26-16(17(19,20)15(3,25)18(21,22)23)12-5-10-4-11(7-12)8-13(16)6-10/h10-13,25H,1,4-8H2,2-3H3.
What are the key properties of [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate?
[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate has a molecular weight of 382.37 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58995476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).