[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate

C18H24F2O4 — CID 58332621

IUPAC[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(COC(=O)C(C)(F)F)(C3)C1)C2
InChIInChI=1S/C18H24F2O4/c1-11(2)14(21)24-18-7-12-4-13(8-18)6-17(5-12,9-18)10-23-15(22)16(3,19)20/h12-13H,1,4-10H2,2-3H3
InChIKeyKCDMCVAINJPFPX-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.64
Rot. Bonds5

About [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate

[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 58332621) has the molecular formula C18H24F2O4 and a molecular weight of 342.38 g/mol. Its IUPAC name is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate
PubChem CID58332621
Molecular FormulaC18H24F2O4
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(COC(=O)C(C)(F)F)(C3)C1)C2
InChIInChI=1S/C18H24F2O4/c1-11(2)14(21)24-18-7-12-4-13(8-18)6-17(5-12,9-18)10-23-15(22)16(3,19)20/h12-13H,1,4-10H2,2-3H3
InChIKeyKCDMCVAINJPFPX-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
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 [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate (CID 58332621) is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(COC(=O)C(C)(F)F)(C3)C1)C2.
What is the InChIKey of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is KCDMCVAINJPFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O4/c1-11(2)14(21)24-18-7-12-4-13(8-18)6-17(5-12,9-18)10-23-15(22)16(3,19)20/h12-13H,1,4-10H2,2-3H3.
What are the key properties of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate?
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 342.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58332621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).