1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate

C27H37F6NO5 — CID 91025442

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate
SMILESCCC1C2CC(OCC(C)(CC(C)(C)C)C(C)C)C3OC(=O)C(C#N)(C2C(=O)OC(C(F)(F)F)C(F)(F)F)C13
InChIInChI=1S/C27H37F6NO5/c1-8-14-15-9-16(37-12-24(7,13(2)3)10-23(4,5)6)19-17(14)25(11-34,22(36)38-19)18(15)20(35)39-21(26(28,29)30)27(31,32)33/h13-19,21H,8-10,12H2,1-7H3
InChIKeyLCHRUDBOXZUIGU-UHFFFAOYSA-N
MW569.58 g/mol
LogP6.23
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate (PubChem CID 91025442) has the molecular formula C27H37F6NO5 and a molecular weight of 569.58 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate
PubChem CID91025442
Molecular FormulaC27H37F6NO5
Molecular Weight569.58 g/mol
Exact Mass569.26
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate
SMILESCCC1C2CC(OCC(C)(CC(C)(C)C)C(C)C)C3OC(=O)C(C#N)(C2C(=O)OC(C(F)(F)F)C(F)(F)F)C13
InChIInChI=1S/C27H37F6NO5/c1-8-14-15-9-16(37-12-24(7,13(2)3)10-23(4,5)6)19-17(14)25(11-34,22(36)38-19)18(15)20(35)39-21(26(28,29)30)27(31,32)33/h13-19,21H,8-10,12H2,1-7H3
InChIKeyLCHRUDBOXZUIGU-UHFFFAOYSA-N
XLogP6.23
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate (CID 91025442) is 1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate is CCC1C2CC(OCC(C)(CC(C)(C)C)C(C)C)C3OC(=O)C(C#N)(C2C(=O)OC(C(F)(F)F)C(F)(F)F)C13.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate?
The InChIKey is LCHRUDBOXZUIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F6NO5/c1-8-14-15-9-16(37-12-24(7,13(2)3)10-23(4,5)6)19-17(14)25(11-34,22(36)38-19)18(15)20(35)39-21(26(28,29)30)27(31,32)33/h13-19,21H,8-10,12H2,1-7H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate has a molecular weight of 569.58 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 7-cyano-9-ethyl-6-oxo-3-(2,4,4-trimethyl-2-propan-2-ylpentoxy)-5-oxatricyclo[5.2.1.04,8]decane-10-carboxylate is sourced from PubChem (CID 91025442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).