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

C19H22F12O4 — CID 58776698

IUPACtert-butyl [2-[4-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
SMILESC=COC(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/C19H22F12O4/c1-5-33-14(16(20,21)22,17(23,24)25)10-6-8-11(9-7-10)15(18(26,27)28,19(29,30)31)35-12(32)34-13(2,3)4/h5,10-11H,1,6-9H2,2-4H3
InChIKeyOGASFCWWKYPGJQ-UHFFFAOYSA-N
MW542.36 g/mol
LogP7.63
Rot. Bonds5

About tert-butyl [2-[4-(2-ethenoxy-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-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate (PubChem CID 58776698) has the molecular formula C19H22F12O4 and a molecular weight of 542.36 g/mol. Its IUPAC name is tert-butyl [2-[4-(2-ethenoxy-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-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
PubChem CID58776698
Molecular FormulaC19H22F12O4
Molecular Weight542.36 g/mol
Exact Mass542.13
IUPAC Nametert-butyl [2-[4-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
SMILESC=COC(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/C19H22F12O4/c1-5-33-14(16(20,21)22,17(23,24)25)10-6-8-11(9-7-10)15(18(26,27)28,19(29,30)31)35-12(32)34-13(2,3)4/h5,10-11H,1,6-9H2,2-4H3
InChIKeyOGASFCWWKYPGJQ-UHFFFAOYSA-N
XLogP7.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.36
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl [2-[4-(2-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate with MolForge

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Related Compounds

Bis(carbonic acid tert-butyl)cyclohexane-1,4-diylbis[bis(trifluoromethyl)methylene] ester
CID 20743963
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
1-[2-(2-Ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 58776675
1-(2-Ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 58776725
[2-(4-Butan-2-ylcyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 58823574
1-Butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 58823661
1,4-Bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane
CID 58895593
[2-(4-Butan-2-ylcyclohexyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 59105743
Tert-butyl [2-[4-(2-carboxyoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
CID 89076662
[2-[4-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 3,3,3-trifluoro-2-methylpropanoate
CID 89363104
[2-[4-[2-(2-Ethenoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate
CID 89363107
[2-[4-(2-Ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate
CID 89363109

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-(2-ethenoxy-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-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate (CID 58776698) is tert-butyl [2-[4-(2-ethenoxy-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-ethenoxy-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-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate is C=COC(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-ethenoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The InChIKey is OGASFCWWKYPGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F12O4/c1-5-33-14(16(20,21)22,17(23,24)25)10-6-8-11(9-7-10)15(18(26,27)28,19(29,30)31)35-12(32)34-13(2,3)4/h5,10-11H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl [2-[4-(2-ethenoxy-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-ethenoxy-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 542.36 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[4-(2-ethenoxy-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 58776698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).