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

C18H20F12O6 — CID 89076662

IUPACtert-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
SMILESCC(C)(C)OC(=O)OC(C1CCC(C(OC(=O)O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F12O6/c1-12(2,3)35-11(33)36-14(17(25,26)27,18(28,29)30)9-6-4-8(5-7-9)13(15(19,20)21,16(22,23)24)34-10(31)32/h8-9H,4-7H2,1-3H3,(H,31,32)
InChIKeyWZDIHUZIMRVXBL-UHFFFAOYSA-N
MW560.33 g/mol
LogP7.17
Rot. Bonds4

About 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

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 (PubChem CID 89076662) has the molecular formula C18H20F12O6 and a molecular weight of 560.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID89076662
Molecular FormulaC18H20F12O6
Molecular Weight560.33 g/mol
Exact Mass560.11
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)OC(C1CCC(C(OC(=O)O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F12O6/c1-12(2,3)35-11(33)36-14(17(25,26)27,18(28,29)30)9-6-4-8(5-7-9)13(15(19,20)21,16(22,23)24)34-10(31)32/h8-9H,4-7H2,1-3H3,(H,31,32)
InChIKeyWZDIHUZIMRVXBL-UHFFFAOYSA-N
XLogP7.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.33
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)OC(C1CCC(C(OC(=O)O)(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-carboxyoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate?
The InChIKey is WZDIHUZIMRVXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F12O6/c1-12(2,3)35-11(33)36-14(17(25,26)27,18(28,29)30)9-6-4-8(5-7-9)13(15(19,20)21,16(22,23)24)34-10(31)32/h8-9H,4-7H2,1-3H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 560.33 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89076662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).