[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate

C17H23F3O4 — CID 58225928

IUPAC[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-10(17(18,19)20)15(22)23-8-14(21)24-9-16-5-11-2-12(6-16)4-13(3-11)7-16/h10-13H,2-9H2,1H3
InChIKeyLDOGOMINCMTGQJ-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.49
Rot. Bonds5

About [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate

[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 58225928) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
PubChem CID58225928
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-10(17(18,19)20)15(22)23-8-14(21)24-9-16-5-11-2-12(6-16)4-13(3-11)7-16/h10-13H,2-9H2,1H3
InChIKeyLDOGOMINCMTGQJ-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate (CID 58225928) is [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate is CC(C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is LDOGOMINCMTGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O4/c1-10(17(18,19)20)15(22)23-8-14(21)24-9-16-5-11-2-12(6-16)4-13(3-11)7-16/h10-13H,2-9H2,1H3.
What are the key properties of [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 348.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 58225928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).