[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C20H22F6O6 — CID 137432339

IUPAC[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C20H22F6O6/c1-10(2)14(28)32-18-6-11-3-12(7-18)5-17(4-11,9-18)16(29)30-8-13(27)31-15(19(21,22)23)20(24,25)26/h11-12,15H,1,3-9H2,2H3
InChIKeyQKEVSTSMJHNSDR-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.02
Rot. Bonds6

About [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 137432339) has the molecular formula C20H22F6O6 and a molecular weight of 472.38 g/mol. Its IUPAC name is [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
PubChem CID137432339
Molecular FormulaC20H22F6O6
Molecular Weight472.38 g/mol
Exact Mass472.13
IUPAC Name[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C20H22F6O6/c1-10(2)14(28)32-18-6-11-3-12(7-18)5-17(4-11,9-18)16(29)30-8-13(27)31-15(19(21,22)23)20(24,25)26/h11-12,15H,1,3-9H2,2H3
InChIKeyQKEVSTSMJHNSDR-UHFFFAOYSA-N
XLogP4.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The IUPAC name of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 137432339) is [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The canonical SMILES for [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The InChIKey is QKEVSTSMJHNSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6O6/c1-10(2)14(28)32-18-6-11-3-12(7-18)5-17(4-11,9-18)16(29)30-8-13(27)31-15(19(21,22)23)20(24,25)26/h11-12,15H,1,3-9H2,2H3.
What are the key properties of [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 472.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 137432339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).