(1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C22H29F3O6 — CID 58892629

IUPAC(1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(CC)C(F)(F)F)CCCC1
InChIInChI=1S/C22H29F3O6/c1-4-20(3,22(23,24)25)19(28)30-16-12-10-11-13(17(26)29-15(11)16)14(12)18(27)31-21(5-2)8-6-7-9-21/h11-16H,4-10H2,1-3H3
InChIKeyVNPCFKZUQPDYFB-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.95
Rot. Bonds6

About (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58892629) has the molecular formula C22H29F3O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58892629
Molecular FormulaC22H29F3O6
Molecular Weight446.46 g/mol
Exact Mass446.19
IUPAC Name(1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(CC)C(F)(F)F)CCCC1
InChIInChI=1S/C22H29F3O6/c1-4-20(3,22(23,24)25)19(28)30-16-12-10-11-13(17(26)29-15(11)16)14(12)18(27)31-21(5-2)8-6-7-9-21/h11-16H,4-10H2,1-3H3
InChIKeyVNPCFKZUQPDYFB-UHFFFAOYSA-N
XLogP3.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58892629) is (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(CC)C(F)(F)F)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is VNPCFKZUQPDYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O6/c1-4-20(3,22(23,24)25)19(28)30-16-12-10-11-13(17(26)29-15(11)16)14(12)18(27)31-21(5-2)8-6-7-9-21/h11-16H,4-10H2,1-3H3.
What are the key properties of (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 446.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58892629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).