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

C27H39F3O4 — CID 59197503

IUPAC[3-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(OCOC4C5CC6CC(C5)CC4C6)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C27H39F3O4/c1-3-24(2,27(28,29)30)23(31)34-26-12-18-5-19(13-26)11-25(10-18,14-26)33-15-32-22-20-6-16-4-17(8-20)9-21(22)7-16/h16-22H,3-15H2,1-2H3
InChIKeyZPRMPOQTICVYIK-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.41
Rot. Bonds7

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

[3-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 59197503) has the molecular formula C27H39F3O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is [3-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[3-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID59197503
Molecular FormulaC27H39F3O4
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Name[3-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(OCOC4C5CC6CC(C5)CC4C6)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C27H39F3O4/c1-3-24(2,27(28,29)30)23(31)34-26-12-18-5-19(13-26)11-25(10-18,14-26)33-15-32-22-20-6-16-4-17(8-20)9-21(22)7-16/h16-22H,3-15H2,1-2H3
InChIKeyZPRMPOQTICVYIK-UHFFFAOYSA-N
XLogP6.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [3-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 59197503) is [3-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [3-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [3-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC12CC3CC(CC(OCOC4C5CC6CC(C5)CC4C6)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of [3-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is ZPRMPOQTICVYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3O4/c1-3-24(2,27(28,29)30)23(31)34-26-12-18-5-19(13-26)11-25(10-18,14-26)33-15-32-22-20-6-16-4-17(8-20)9-21(22)7-16/h16-22H,3-15H2,1-2H3.
What are the key properties of [3-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
[3-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 484.60 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59197503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).