bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate

C19H16F12O9 — CID 89023614

IUPACbis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate
SMILESCC1C(=O)OC2C3OC(C)(C(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12
InChIInChI=1S/C19H16F12O9/c1-4-7-8(36-10(4)33)9-12(37-7)40-15(2,39-9)5(11(34)38-14(18(26,27)28)19(29,30)31)3-6(32)35-13(16(20,21)22)17(23,24)25/h4-5,7-9,12-14H,3H2,1-2H3
InChIKeyYXYDBYVTRQBBHT-UHFFFAOYSA-N
MW616.30 g/mol
LogP3.48
Rot. Bonds6

About bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate (PubChem CID 89023614) has the molecular formula C19H16F12O9 and a molecular weight of 616.30 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate.

Molecular Properties

Compound Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate
PubChem CID89023614
Molecular FormulaC19H16F12O9
Molecular Weight616.30 g/mol
Exact Mass616.06
IUPAC Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate
SMILESCC1C(=O)OC2C3OC(C)(C(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12
InChIInChI=1S/C19H16F12O9/c1-4-7-8(36-10(4)33)9-12(37-7)40-15(2,39-9)5(11(34)38-14(18(26,27)28)19(29,30)31)3-6(32)35-13(16(20,21)22)17(23,24)25/h4-5,7-9,12-14H,3H2,1-2H3
InChIKeyYXYDBYVTRQBBHT-UHFFFAOYSA-N
XLogP3.48
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate?
The IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate (CID 89023614) is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate.
What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate?
The canonical SMILES for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate is CC1C(=O)OC2C3OC(C)(C(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12.
What is the InChIKey of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate?
The InChIKey is YXYDBYVTRQBBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F12O9/c1-4-7-8(36-10(4)33)9-12(37-7)40-15(2,39-9)5(11(34)38-14(18(26,27)28)19(29,30)31)3-6(32)35-13(16(20,21)22)17(23,24)25/h4-5,7-9,12-14H,3H2,1-2H3.
What are the key properties of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate?
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate has a molecular weight of 616.30 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanedioate is sourced from PubChem (CID 89023614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).