tert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate

C21H26F12O5 — CID 58776671

IUPACtert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
SMILESC=COCCOC(C1CCC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H26F12O5/c1-5-35-10-11-36-16(18(22,23)24,19(25,26)27)12-6-8-13(9-7-12)17(20(28,29)30,21(31,32)33)38-14(34)37-15(2,3)4/h5,12-13H,1,6-11H2,2-4H3
InChIKeyDSWDLAODJZTBFX-UHFFFAOYSA-N
MW586.41 g/mol
LogP7.65
Rot. Bonds8

About tert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate

tert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate (PubChem CID 58776671) has the molecular formula C21H26F12O5 and a molecular weight of 586.41 g/mol. Its IUPAC name is tert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
PubChem CID58776671
Molecular FormulaC21H26F12O5
Molecular Weight586.41 g/mol
Exact Mass586.16
IUPAC Nametert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
SMILESC=COCCOC(C1CCC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H26F12O5/c1-5-35-10-11-36-16(18(22,23)24,19(25,26)27)12-6-8-13(9-7-12)17(20(28,29)30,21(31,32)33)38-14(34)37-15(2,3)4/h5,12-13H,1,6-11H2,2-4H3
InChIKeyDSWDLAODJZTBFX-UHFFFAOYSA-N
XLogP7.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.41
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The IUPAC name of tert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate (CID 58776671) is tert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The canonical SMILES for tert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate is C=COCCOC(C1CCC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The InChIKey is DSWDLAODJZTBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F12O5/c1-5-35-10-11-36-16(18(22,23)24,19(25,26)27)12-6-8-13(9-7-12)17(20(28,29)30,21(31,32)33)38-14(34)37-15(2,3)4/h5,12-13H,1,6-11H2,2-4H3.
What are the key properties of tert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
tert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate has a molecular weight of 586.41 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[4-[2-(2-ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate is sourced from PubChem (CID 58776671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).