(1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C24H27F9O6 — CID 58892626

IUPAC(1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2(C(F)(F)F)C3CC4C(OC(=O)C42C(F)(F)F)C3OC(=O)C(C)(CC)C(F)(F)F)CCCC1
InChIInChI=1S/C24H27F9O6/c1-4-18(3,22(25,26)27)15(34)37-13-12-10-11-14(13)38-16(35)20(11,23(28,29)30)21(12,24(31,32)33)17(36)39-19(5-2)8-6-7-9-19/h11-14H,4-10H2,1-3H3
InChIKeyCSDUGMBUTBBTIL-UHFFFAOYSA-N
MW582.46 g/mol
LogP5.82
Rot. Bonds6

About (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58892626) has the molecular formula C24H27F9O6 and a molecular weight of 582.46 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-6,9-bis(trifluoromethyl)-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-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58892626
Molecular FormulaC24H27F9O6
Molecular Weight582.46 g/mol
Exact Mass582.17
IUPAC Name(1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2(C(F)(F)F)C3CC4C(OC(=O)C42C(F)(F)F)C3OC(=O)C(C)(CC)C(F)(F)F)CCCC1
InChIInChI=1S/C24H27F9O6/c1-4-18(3,22(25,26)27)15(34)37-13-12-10-11-14(13)38-16(35)20(11,23(28,29)30)21(12,24(31,32)33)17(36)39-19(5-2)8-6-7-9-19/h11-14H,4-10H2,1-3H3
InChIKeyCSDUGMBUTBBTIL-UHFFFAOYSA-N
XLogP5.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-6,9-bis(trifluoromethyl)-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-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58892626) is (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-6,9-bis(trifluoromethyl)-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-6,9-bis(trifluoromethyl)-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-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1(OC(=O)C2(C(F)(F)F)C3CC4C(OC(=O)C42C(F)(F)F)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-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is CSDUGMBUTBBTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F9O6/c1-4-18(3,22(25,26)27)15(34)37-13-12-10-11-14(13)38-16(35)20(11,23(28,29)30)21(12,24(31,32)33)17(36)39-19(5-2)8-6-7-9-19/h11-14H,4-10H2,1-3H3.
What are the key properties of (1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-ethylcyclopentyl) 2-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-5-oxo-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 582.46 g/mol, XLogP of 5.82, 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-6,9-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58892626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).