2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C22H26F6O6 — CID 121359227

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(OC(=O)CC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H26F6O6/c1-12(2)17(30)32-3-4-33-18(31)20(21(23,24)25,22(26,27)28)34-16(29)11-19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,1,3-11H2,2H3
InChIKeySQPZUMVMLLZHBU-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.66
Rot. Bonds8

About 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 121359227) has the molecular formula C22H26F6O6 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID121359227
Molecular FormulaC22H26F6O6
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(OC(=O)CC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H26F6O6/c1-12(2)17(30)32-3-4-33-18(31)20(21(23,24)25,22(26,27)28)34-16(29)11-19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,1,3-11H2,2H3
InChIKeySQPZUMVMLLZHBU-UHFFFAOYSA-N
XLogP4.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 121359227) is 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is C=C(C)C(=O)OCCOC(=O)C(OC(=O)CC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is SQPZUMVMLLZHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6O6/c1-12(2)17(30)32-3-4-33-18(31)20(21(23,24)25,22(26,27)28)34-16(29)11-19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,1,3-11H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 500.43 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 121359227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).