1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane

C22H34F6O4 — CID 58820896

IUPAC1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(OCCOC(C)CC)(C3)C1)C2
InChIInChI=1S/C22H34F6O4/c1-4-15(3)30-6-7-31-19-11-16-8-17(12-19)10-18(9-16,13-19)20(21(23,24)25,22(26,27)28)32-14-29-5-2/h15-17H,4-14H2,1-3H3
InChIKeyOEMMRAIDAYQJAP-UHFFFAOYSA-N
MW476.50 g/mol
LogP6.03
Rot. Bonds11

About 1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane

1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane (PubChem CID 58820896) has the molecular formula C22H34F6O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane.

Molecular Properties

Compound Name1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane
PubChem CID58820896
Molecular FormulaC22H34F6O4
Molecular Weight476.50 g/mol
Exact Mass476.24
IUPAC Name1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(OCCOC(C)CC)(C3)C1)C2
InChIInChI=1S/C22H34F6O4/c1-4-15(3)30-6-7-31-19-11-16-8-17(12-19)10-18(9-16,13-19)20(21(23,24)25,22(26,27)28)32-14-29-5-2/h15-17H,4-14H2,1-3H3
InChIKeyOEMMRAIDAYQJAP-UHFFFAOYSA-N
XLogP6.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 56.03
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'}

Analyze 1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane?
The IUPAC name of 1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane (CID 58820896) is 1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane.
What is the SMILES notation for 1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane?
The canonical SMILES for 1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane is CCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(OCCOC(C)CC)(C3)C1)C2.
What is the InChIKey of 1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane?
The InChIKey is OEMMRAIDAYQJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F6O4/c1-4-15(3)30-6-7-31-19-11-16-8-17(12-19)10-18(9-16,13-19)20(21(23,24)25,22(26,27)28)32-14-29-5-2/h15-17H,4-14H2,1-3H3.
What are the key properties of 1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane?
1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane has a molecular weight of 476.50 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-yloxyethoxy)-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane is sourced from PubChem (CID 58820896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).