2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol

C19H28F6O3 — CID 58820964

IUPAC2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol
SMILESCCC(C)OC12CC3CC(C1)CC(C(OCCO)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C19H28F6O3/c1-3-12(2)28-16-9-13-6-14(10-16)8-15(7-13,11-16)17(18(20,21)22,19(23,24)25)27-5-4-26/h12-14,26H,3-11H2,1-2H3
InChIKeyOTYLJQSTRHAJQO-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.01
Rot. Bonds7

About 2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol

2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol (PubChem CID 58820964) has the molecular formula C19H28F6O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol.

Molecular Properties

Compound Name2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol
PubChem CID58820964
Molecular FormulaC19H28F6O3
Molecular Weight418.42 g/mol
Exact Mass418.19
IUPAC Name2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol
SMILESCCC(C)OC12CC3CC(C1)CC(C(OCCO)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C19H28F6O3/c1-3-12(2)28-16-9-13-6-14(10-16)8-15(7-13,11-16)17(18(20,21)22,19(23,24)25)27-5-4-26/h12-14,26H,3-11H2,1-2H3
InChIKeyOTYLJQSTRHAJQO-UHFFFAOYSA-N
XLogP5.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol 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 2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol?
The IUPAC name of 2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol (CID 58820964) is 2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol.
What is the SMILES notation for 2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol?
The canonical SMILES for 2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol is CCC(C)OC12CC3CC(C1)CC(C(OCCO)(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of 2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol?
The InChIKey is OTYLJQSTRHAJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6O3/c1-3-12(2)28-16-9-13-6-14(10-16)8-15(7-13,11-16)17(18(20,21)22,19(23,24)25)27-5-4-26/h12-14,26H,3-11H2,1-2H3.
What are the key properties of 2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol?
2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol has a molecular weight of 418.42 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-butan-2-yloxy-1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol is sourced from PubChem (CID 58820964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).