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

C22H29F3O6 — CID 121355175

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C22H29F3O6/c1-13(2)18(27)29-4-5-30-19(28)20(3,22(23,24)25)31-17(26)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h14-16H,1,4-12H2,2-3H3
InChIKeySQKKNCWAHMUVEF-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.12
Rot. Bonds8

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

2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 121355175) has the molecular formula C22H29F3O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropanoate
PubChem CID121355175
Molecular FormulaC22H29F3O6
Molecular Weight446.46 g/mol
Exact Mass446.19
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C22H29F3O6/c1-13(2)18(27)29-4-5-30-19(28)20(3,22(23,24)25)31-17(26)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h14-16H,1,4-12H2,2-3H3
InChIKeySQKKNCWAHMUVEF-UHFFFAOYSA-N
XLogP4.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.12
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-methylpropanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropanoate (CID 121355175) is 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropanoate is C=C(C)C(=O)OCCOC(=O)C(C)(OC(=O)CC12CC3CC(CC(C3)C1)C2)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-methylpropanoate?
The InChIKey is SQKKNCWAHMUVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O6/c1-13(2)18(27)29-4-5-30-19(28)20(3,22(23,24)25)31-17(26)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h14-16H,1,4-12H2,2-3H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropanoate?
2-(2-methylprop-2-enoyloxy)ethyl 2-[2-(1-adamantyl)acetyl]oxy-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 446.46 g/mol, XLogP of 4.12, 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-methylpropanoate is sourced from PubChem (CID 121355175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).