4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate

C34H38F6O10 — CID 90795396

IUPAC4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C24H24F6O9.C10H14O/c1-5-21(2,3)20(33)36-14-12-13(34-17(14)32)15-18(35-12)39-22(4,38-15)11-8-6-10(7-9-11)16(31)37-19(23(25,26)27)24(28,29)30;1-3-8(2)9-4-6-10(11)7-5-9/h6-9,12-15,18-19H,5H2,1-4H3;4-8,11H,3H2,1-2H3
InChIKeyWLQHUPBUFFQGMS-UHFFFAOYSA-N
MW720.66 g/mol
LogP6.83
Rot. Bonds8

About 4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate

4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate (PubChem CID 90795396) has the molecular formula C34H38F6O10 and a molecular weight of 720.66 g/mol. Its IUPAC name is 4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
PubChem CID90795396
Molecular FormulaC34H38F6O10
Molecular Weight720.66 g/mol
Exact Mass720.24
IUPAC Name4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C24H24F6O9.C10H14O/c1-5-21(2,3)20(33)36-14-12-13(34-17(14)32)15-18(35-12)39-22(4,38-15)11-8-6-10(7-9-11)16(31)37-19(23(25,26)27)24(28,29)30;1-3-8(2)9-4-6-10(11)7-5-9/h6-9,12-15,18-19H,5H2,1-4H3;4-8,11H,3H2,1-2H3
InChIKeyWLQHUPBUFFQGMS-UHFFFAOYSA-N
XLogP6.83
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.66
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?
The IUPAC name of 4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate (CID 90795396) is 4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate.
What is the SMILES notation for 4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?
The canonical SMILES for 4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate is CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12.CCC(C)c1ccc(O)cc1.
What is the InChIKey of 4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?
The InChIKey is WLQHUPBUFFQGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6O9.C10H14O/c1-5-21(2,3)20(33)36-14-12-13(34-17(14)32)15-18(35-12)39-22(4,38-15)11-8-6-10(7-9-11)16(31)37-19(23(25,26)27)24(28,29)30;1-3-8(2)9-4-6-10(11)7-5-9/h6-9,12-15,18-19H,5H2,1-4H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?
4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate has a molecular weight of 720.66 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate is sourced from PubChem (CID 90795396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).