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

C20H30F6O3 — CID 58820899

IUPAC1-butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(OC(C)CC)(C3)C1)C2
InChIInChI=1S/C20H30F6O3/c1-4-13(3)29-17-9-14-6-15(10-17)8-16(7-14,11-17)18(19(21,22)23,20(24,25)26)28-12-27-5-2/h13-15H,4-12H2,1-3H3
InChIKeyRLPNRJZXOVIDNF-UHFFFAOYSA-N
MW432.45 g/mol
LogP6.01
Rot. Bonds8

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

1-butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane (PubChem CID 58820899) has the molecular formula C20H30F6O3 and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane.

Molecular Properties

Compound Name1-butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane
PubChem CID58820899
Molecular FormulaC20H30F6O3
Molecular Weight432.45 g/mol
Exact Mass432.21
IUPAC Name1-butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane
SMILESCCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(OC(C)CC)(C3)C1)C2
InChIInChI=1S/C20H30F6O3/c1-4-13(3)29-17-9-14-6-15(10-17)8-16(7-14,11-17)18(19(21,22)23,20(24,25)26)28-12-27-5-2/h13-15H,4-12H2,1-3H3
InChIKeyRLPNRJZXOVIDNF-UHFFFAOYSA-N
XLogP6.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane?
The IUPAC name of 1-butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane (CID 58820899) is 1-butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane.
What is the SMILES notation for 1-butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane?
The canonical SMILES for 1-butan-2-yloxy-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(OC(C)CC)(C3)C1)C2.
What is the InChIKey of 1-butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane?
The InChIKey is RLPNRJZXOVIDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F6O3/c1-4-13(3)29-17-9-14-6-15(10-17)8-16(7-14,11-17)18(19(21,22)23,20(24,25)26)28-12-27-5-2/h13-15H,4-12H2,1-3H3.
What are the key properties of 1-butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane?
1-butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane has a molecular weight of 432.45 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane is sourced from PubChem (CID 58820899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).