[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate

C17H21F3O7 — CID 121355185

IUPAC[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(OC(=O)C1CCC(=O)CC1)C(F)(F)F
InChIInChI=1S/C17H21F3O7/c1-10(2)13(22)25-8-9-26-15(24)16(3,17(18,19)20)27-14(23)11-4-6-12(21)7-5-11/h11H,1,4-9H2,2-3H3
InChIKeyAJIHVWCEIAYPFQ-UHFFFAOYSA-N
MW394.34 g/mol
LogP2.27
Rot. Bonds7

About [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate

[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate (PubChem CID 121355185) has the molecular formula C17H21F3O7 and a molecular weight of 394.34 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate
PubChem CID121355185
Molecular FormulaC17H21F3O7
Molecular Weight394.34 g/mol
Exact Mass394.12
IUPAC Name[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(OC(=O)C1CCC(=O)CC1)C(F)(F)F
InChIInChI=1S/C17H21F3O7/c1-10(2)13(22)25-8-9-26-15(24)16(3,17(18,19)20)27-14(23)11-4-6-12(21)7-5-11/h11H,1,4-9H2,2-3H3
InChIKeyAJIHVWCEIAYPFQ-UHFFFAOYSA-N
XLogP2.27
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate?
The IUPAC name of [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate (CID 121355185) is [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate?
The canonical SMILES for [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate is C=C(C)C(=O)OCCOC(=O)C(C)(OC(=O)C1CCC(=O)CC1)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate?
The InChIKey is AJIHVWCEIAYPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O7/c1-10(2)13(22)25-8-9-26-15(24)16(3,17(18,19)20)27-14(23)11-4-6-12(21)7-5-11/h11H,1,4-9H2,2-3H3.
What are the key properties of [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate?
[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate has a molecular weight of 394.34 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 121355185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).