[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate

C17H23F3O5 — CID 58225780

IUPAC[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H23F3O5/c1-10(17(18,19)20)14(22)24-7-13(21)25-9-15-3-11-2-12(4-15)6-16(23,5-11)8-15/h10-12,23H,2-9H2,1H3
InChIKeyBVUKGAIPMBFTBN-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.60
Rot. Bonds5

About [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate

[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 58225780) has the molecular formula C17H23F3O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
PubChem CID58225780
Molecular FormulaC17H23F3O5
Molecular Weight364.36 g/mol
Exact Mass364.15
IUPAC Name[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H23F3O5/c1-10(17(18,19)20)14(22)24-7-13(21)25-9-15-3-11-2-12(4-15)6-16(23,5-11)8-15/h10-12,23H,2-9H2,1H3
InChIKeyBVUKGAIPMBFTBN-UHFFFAOYSA-N
XLogP2.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate (CID 58225780) is [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate is CC(C(=O)OCC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is BVUKGAIPMBFTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O5/c1-10(17(18,19)20)14(22)24-7-13(21)25-9-15-3-11-2-12(4-15)6-16(23,5-11)8-15/h10-12,23H,2-9H2,1H3.
What are the key properties of [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 364.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 58225780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).