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

C18H25F3O4 — CID 59602305

IUPAC[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C18H25F3O4/c1-16(2,18(19,20)21)15(23)24-9-14(22)25-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-10H2,1-2H3
InChIKeyJLGJUCPZEAJRIQ-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.88
Rot. Bonds5

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

[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate (PubChem CID 59602305) has the molecular formula C18H25F3O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
PubChem CID59602305
Molecular FormulaC18H25F3O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C18H25F3O4/c1-16(2,18(19,20)21)15(23)24-9-14(22)25-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-10H2,1-2H3
InChIKeyJLGJUCPZEAJRIQ-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.88
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-2,2-dimethylpropanoate?
The IUPAC name of [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate (CID 59602305) is [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate.
What is the SMILES notation for [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate?
The canonical SMILES for [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate is CC(C)(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-2,2-dimethylpropanoate?
The InChIKey is JLGJUCPZEAJRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O4/c1-16(2,18(19,20)21)15(23)24-9-14(22)25-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-10H2,1-2H3.
What are the key properties of [2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate?
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate has a molecular weight of 362.39 g/mol, XLogP of 3.88, 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-2,2-dimethylpropanoate is sourced from PubChem (CID 59602305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).