tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate

C20H22F12O5 — CID 20746798

IUPACtert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate
SMILESCC(C)(C)OC(=O)C(C)(CC(CC1(F)C(=O)OC(=O)C1(C)F)C(C(F)(F)F)C(F)(F)C(F)F)C(F)(F)F
InChIInChI=1S/C20H22F12O5/c1-14(2,3)37-11(33)15(4,20(30,31)32)6-8(9(19(27,28)29)18(25,26)10(21)22)7-17(24)13(35)36-12(34)16(17,5)23/h8-10H,6-7H2,1-5H3
InChIKeyXTPWJUUTTJBVAK-UHFFFAOYSA-N
MW570.37 g/mol
LogP5.89
Rot. Bonds8

About tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate

tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate (PubChem CID 20746798) has the molecular formula C20H22F12O5 and a molecular weight of 570.37 g/mol. Its IUPAC name is tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate.

Molecular Properties

Compound Nametert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate
PubChem CID20746798
Molecular FormulaC20H22F12O5
Molecular Weight570.37 g/mol
Exact Mass570.13
IUPAC Nametert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate
SMILESCC(C)(C)OC(=O)C(C)(CC(CC1(F)C(=O)OC(=O)C1(C)F)C(C(F)(F)F)C(F)(F)C(F)F)C(F)(F)F
InChIInChI=1S/C20H22F12O5/c1-14(2,3)37-11(33)15(4,20(30,31)32)6-8(9(19(27,28)29)18(25,26)10(21)22)7-17(24)13(35)36-12(34)16(17,5)23/h8-10H,6-7H2,1-5H3
InChIKeyXTPWJUUTTJBVAK-UHFFFAOYSA-N
XLogP5.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.37
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate?
The IUPAC name of tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate (CID 20746798) is tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate.
What is the SMILES notation for tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate?
The canonical SMILES for tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate is CC(C)(C)OC(=O)C(C)(CC(CC1(F)C(=O)OC(=O)C1(C)F)C(C(F)(F)F)C(F)(F)C(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate?
The InChIKey is XTPWJUUTTJBVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F12O5/c1-14(2,3)37-11(33)15(4,20(30,31)32)6-8(9(19(27,28)29)18(25,26)10(21)22)7-17(24)13(35)36-12(34)16(17,5)23/h8-10H,6-7H2,1-5H3.
What are the key properties of tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate?
tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate has a molecular weight of 570.37 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate is sourced from PubChem (CID 20746798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).