tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C22H29F9O5 — CID 58823525

IUPACtert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1CC2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C22H29F9O5/c1-6-18(5,10-34-14(20(23,24)25)21(26,27)28)15(32)35-13-8-11-7-12(13)19(9-11,22(29,30)31)16(33)36-17(2,3)4/h11-14H,6-10H2,1-5H3
InChIKeyMAOVPXVZEQXODR-UHFFFAOYSA-N
MW544.45 g/mol
LogP6.14
Rot. Bonds7

About tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58823525) has the molecular formula C22H29F9O5 and a molecular weight of 544.45 g/mol. Its IUPAC name is tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58823525
Molecular FormulaC22H29F9O5
Molecular Weight544.45 g/mol
Exact Mass544.19
IUPAC Nametert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1CC2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C22H29F9O5/c1-6-18(5,10-34-14(20(23,24)25)21(26,27)28)15(32)35-13-8-11-7-12(13)19(9-11,22(29,30)31)16(33)36-17(2,3)4/h11-14H,6-10H2,1-5H3
InChIKeyMAOVPXVZEQXODR-UHFFFAOYSA-N
XLogP6.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58823525) is tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1CC2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.
What is the InChIKey of tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MAOVPXVZEQXODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F9O5/c1-6-18(5,10-34-14(20(23,24)25)21(26,27)28)15(32)35-13-8-11-7-12(13)19(9-11,22(29,30)31)16(33)36-17(2,3)4/h11-14H,6-10H2,1-5H3.
What are the key properties of tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 544.45 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58823525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).