[3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate

C19H29F3O4 — CID 58003146

IUPAC[3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(CC)C(F)(F)F)(C3)C2
InChIInChI=1S/C19H29F3O4/c1-4-16(3,19(20,21)22)15(23)26-18-9-13-6-14(10-18)8-17(7-13,11-18)25-12-24-5-2/h13-14H,4-12H2,1-3H3
InChIKeyYBXYKTZOUBHDHS-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.61
Rot. Bonds7

About [3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate

[3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58003146) has the molecular formula C19H29F3O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58003146
Molecular FormulaC19H29F3O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name[3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(CC)C(F)(F)F)(C3)C2
InChIInChI=1S/C19H29F3O4/c1-4-16(3,19(20,21)22)15(23)26-18-9-13-6-14(10-18)8-17(7-13,11-18)25-12-24-5-2/h13-14H,4-12H2,1-3H3
InChIKeyYBXYKTZOUBHDHS-UHFFFAOYSA-N
XLogP4.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58003146) is [3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate is CCOCOC12CC3CC(C1)CC(OC(=O)C(C)(CC)C(F)(F)F)(C3)C2.
What is the InChIKey of [3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is YBXYKTZOUBHDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O4/c1-4-16(3,19(20,21)22)15(23)26-18-9-13-6-14(10-18)8-17(7-13,11-18)25-12-24-5-2/h13-14H,4-12H2,1-3H3.
What are the key properties of [3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
[3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 378.43 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58003146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).