[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-methylpentanoate

C25H40F6O5 — CID 123726816

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-methylpentanoate
SMILESCCCC(C)(C(=O)OCC1CCC2OC(C)(CCCOC(C(F)(F)F)C(F)(F)F)OC2C1)C(C)(C)C
InChIInChI=1S/C25H40F6O5/c1-7-11-22(5,21(2,3)4)20(32)34-15-16-9-10-17-18(14-16)36-23(6,35-17)12-8-13-33-19(24(26,27)28)25(29,30)31/h16-19H,7-15H2,1-6H3
InChIKeyJZXKZHUBJQGZMC-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.97
Rot. Bonds10

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-methylpentanoate

[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-methylpentanoate (PubChem CID 123726816) has the molecular formula C25H40F6O5 and a molecular weight of 534.58 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-methylpentanoate.

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-methylpentanoate
PubChem CID123726816
Molecular FormulaC25H40F6O5
Molecular Weight534.58 g/mol
Exact Mass534.28
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-methylpentanoate
SMILESCCCC(C)(C(=O)OCC1CCC2OC(C)(CCCOC(C(F)(F)F)C(F)(F)F)OC2C1)C(C)(C)C
InChIInChI=1S/C25H40F6O5/c1-7-11-22(5,21(2,3)4)20(32)34-15-16-9-10-17-18(14-16)36-23(6,35-17)12-8-13-33-19(24(26,27)28)25(29,30)31/h16-19H,7-15H2,1-6H3
InChIKeyJZXKZHUBJQGZMC-UHFFFAOYSA-N
XLogP6.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.97
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-methylpentanoate 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-methylpentanoate?
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-methylpentanoate (CID 123726816) 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-methylpentanoate.
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-methylpentanoate?
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-methylpentanoate is CCCC(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-methylpentanoate?
The InChIKey is JZXKZHUBJQGZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F6O5/c1-7-11-22(5,21(2,3)4)20(32)34-15-16-9-10-17-18(14-16)36-23(6,35-17)12-8-13-33-19(24(26,27)28)25(29,30)31/h16-19H,7-15H2,1-6H3.
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-methylpentanoate?
[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-methylpentanoate has a molecular weight of 534.58 g/mol, XLogP of 6.97, 10 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-methylpentanoate is sourced from PubChem (CID 123726816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).