[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate

C27H44F6O5 — CID 123745162

IUPAC[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC1CCC2OC(C)(CCCOC(C(F)(F)F)C(F)(F)F)OC2C1)C(C)(C)C
InChIInChI=1S/C27H44F6O5/c1-22(2,3)16-24(7,23(4,5)6)21(34)36-15-17-10-11-18-19(14-17)38-25(8,37-18)12-9-13-35-20(26(28,29)30)27(31,32)33/h17-20H,9-16H2,1-8H3
InChIKeyKSBUPXWBIXVGTC-UHFFFAOYSA-N
MW562.63 g/mol
LogP7.61
Rot. Bonds9

About [2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate

[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123745162) has the molecular formula C27H44F6O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is [2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID123745162
Molecular FormulaC27H44F6O5
Molecular Weight562.63 g/mol
Exact Mass562.31
IUPAC Name[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC1CCC2OC(C)(CCCOC(C(F)(F)F)C(F)(F)F)OC2C1)C(C)(C)C
InChIInChI=1S/C27H44F6O5/c1-22(2,3)16-24(7,23(4,5)6)21(34)36-15-17-10-11-18-19(14-17)38-25(8,37-18)12-9-13-35-20(26(28,29)30)27(31,32)33/h17-20H,9-16H2,1-8H3
InChIKeyKSBUPXWBIXVGTC-UHFFFAOYSA-N
XLogP7.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123745162) is [2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCC1CCC2OC(C)(CCCOC(C(F)(F)F)C(F)(F)F)OC2C1)C(C)(C)C.
What is the InChIKey of [2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is KSBUPXWBIXVGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F6O5/c1-22(2,3)16-24(7,23(4,5)6)21(34)36-15-17-10-11-18-19(14-17)38-25(8,37-18)12-9-13-35-20(26(28,29)30)27(31,32)33/h17-20H,9-16H2,1-8H3.
What are the key properties of [2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate?
[2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 562.63 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123745162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).