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

C16H18F6O7 — CID 88874123

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate
SMILESCC1C(=O)OC2C3OC(C)(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12
InChIInChI=1S/C16H18F6O7/c1-6-8-9(26-11(6)24)10-12(27-8)29-14(2,28-10)5-3-4-7(23)25-13(15(17,18)19)16(20,21)22/h6,8-10,12-13H,3-5H2,1-2H3
InChIKeyPWSJUVQPOGGOLU-UHFFFAOYSA-N
MW436.30 g/mol
LogP2.61
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate (PubChem CID 88874123) has the molecular formula C16H18F6O7 and a molecular weight of 436.30 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate
PubChem CID88874123
Molecular FormulaC16H18F6O7
Molecular Weight436.30 g/mol
Exact Mass436.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate
SMILESCC1C(=O)OC2C3OC(C)(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12
InChIInChI=1S/C16H18F6O7/c1-6-8-9(26-11(6)24)10-12(27-8)29-14(2,28-10)5-3-4-7(23)25-13(15(17,18)19)16(20,21)22/h6,8-10,12-13H,3-5H2,1-2H3
InChIKeyPWSJUVQPOGGOLU-UHFFFAOYSA-N
XLogP2.61
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate (CID 88874123) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate is CC1C(=O)OC2C3OC(C)(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)OC3OC12.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate?
The InChIKey is PWSJUVQPOGGOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6O7/c1-6-8-9(26-11(6)24)10-12(27-8)29-14(2,28-10)5-3-4-7(23)25-13(15(17,18)19)16(20,21)22/h6,8-10,12-13H,3-5H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate has a molecular weight of 436.30 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(4,9-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl)butanoate is sourced from PubChem (CID 88874123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).