[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate

C21H26F6O9 — CID 59491981

IUPAC[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12
InChIInChI=1S/C21H26F6O9/c1-5-18(2,3)17(30)34-12-10-11(32-14(12)29)13-15(33-10)36-19(4,35-13)8-6-7-9(28)31-16(20(22,23)24)21(25,26)27/h10-13,15-16H,5-8H2,1-4H3
InChIKeyCMQMNAMCKXTVMC-UHFFFAOYSA-N
MW536.42 g/mol
LogP3.32
Rot. Bonds8

About [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate

[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate (PubChem CID 59491981) has the molecular formula C21H26F6O9 and a molecular weight of 536.42 g/mol. Its IUPAC name is [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
PubChem CID59491981
Molecular FormulaC21H26F6O9
Molecular Weight536.42 g/mol
Exact Mass536.15
IUPAC Name[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12
InChIInChI=1S/C21H26F6O9/c1-5-18(2,3)17(30)34-12-10-11(32-14(12)29)13-15(33-10)36-19(4,35-13)8-6-7-9(28)31-16(20(22,23)24)21(25,26)27/h10-13,15-16H,5-8H2,1-4H3
InChIKeyCMQMNAMCKXTVMC-UHFFFAOYSA-N
XLogP3.32
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate (CID 59491981) is [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12.
What is the InChIKey of [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
The InChIKey is CMQMNAMCKXTVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6O9/c1-5-18(2,3)17(30)34-12-10-11(32-14(12)29)13-15(33-10)36-19(4,35-13)8-6-7-9(28)31-16(20(22,23)24)21(25,26)27/h10-13,15-16H,5-8H2,1-4H3.
What are the key properties of [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate?
[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate has a molecular weight of 536.42 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59491981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).