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

C21H32F6O4 — CID 58820961

IUPAC2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol
SMILESCCC(C)OCCOC12CC3CC(C1)CC(C(OCCO)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C21H32F6O4/c1-3-14(2)29-6-7-30-18-11-15-8-16(12-18)10-17(9-15,13-18)19(20(22,23)24,21(25,26)27)31-5-4-28/h14-16,28H,3-13H2,1-2H3
InChIKeyCTBLGNWACZMELO-UHFFFAOYSA-N
MW462.47 g/mol
LogP5.03
Rot. Bonds10

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

2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol (PubChem CID 58820961) has the molecular formula C21H32F6O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol.

Molecular Properties

Compound Name2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol
PubChem CID58820961
Molecular FormulaC21H32F6O4
Molecular Weight462.47 g/mol
Exact Mass462.22
IUPAC Name2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol
SMILESCCC(C)OCCOC12CC3CC(C1)CC(C(OCCO)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C21H32F6O4/c1-3-14(2)29-6-7-30-18-11-15-8-16(12-18)10-17(9-15,13-18)19(20(22,23)24,21(25,26)27)31-5-4-28/h14-16,28H,3-13H2,1-2H3
InChIKeyCTBLGNWACZMELO-UHFFFAOYSA-N
XLogP5.03
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol?
The IUPAC name of 2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol (CID 58820961) is 2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol.
What is the SMILES notation for 2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol?
The canonical SMILES for 2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol is CCC(C)OCCOC12CC3CC(C1)CC(C(OCCO)(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of 2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol?
The InChIKey is CTBLGNWACZMELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6O4/c1-3-14(2)29-6-7-30-18-11-15-8-16(12-18)10-17(9-15,13-18)19(20(22,23)24,21(25,26)27)31-5-4-28/h14-16,28H,3-13H2,1-2H3.
What are the key properties of 2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol?
2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol has a molecular weight of 462.47 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-butan-2-yloxyethoxy)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyethanol is sourced from PubChem (CID 58820961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).