5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

C20H11F9O7 — CID 22486584

IUPAC5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc32)C(=O)O1
InChIInChI=1S/C20H11F9O7/c21-17(22,19(25,26)27)18(23,24)20(28,29)36-6-1-2-7-8(10-5-12(30)34-14(10)31)4-11-13(9(7)3-6)16(33)35-15(11)32/h1-3,8,10-11,13H,4-5H2
InChIKeyCGRZBJWSTCDTCO-UHFFFAOYSA-N
MW534.28 g/mol
LogP3.85
Rot. Bonds5

About 5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 22486584) has the molecular formula C20H11F9O7 and a molecular weight of 534.28 g/mol. Its IUPAC name is 5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID22486584
Molecular FormulaC20H11F9O7
Molecular Weight534.28 g/mol
Exact Mass534.04
IUPAC Name5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc32)C(=O)O1
InChIInChI=1S/C20H11F9O7/c21-17(22,19(25,26)27)18(23,24)20(28,29)36-6-1-2-7-8(10-5-12(30)34-14(10)31)4-11-13(9(7)3-6)16(33)35-15(11)32/h1-3,8,10-11,13H,4-5H2
InChIKeyCGRZBJWSTCDTCO-UHFFFAOYSA-N
XLogP3.85
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (CID 22486584) is 5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is O=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc32)C(=O)O1.
What is the InChIKey of 5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is CGRZBJWSTCDTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F9O7/c21-17(22,19(25,26)27)18(23,24)20(28,29)36-6-1-2-7-8(10-5-12(30)34-14(10)31)4-11-13(9(7)3-6)16(33)35-15(11)32/h1-3,8,10-11,13H,4-5H2.
What are the key properties of 5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 534.28 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxooxolan-3-yl)-8-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 22486584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).