4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate

C24H36F6O6 — CID 90705097

IUPAC4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate
SMILESCC(C)CC1CC(OC(=O)C(CC(=O)OC(C(F)(F)F)C(F)(F)F)(CC(C)(C)C)C(C)(C)C)C(=O)O1
InChIInChI=1S/C24H36F6O6/c1-13(2)9-14-10-15(17(32)34-14)35-19(33)22(21(6,7)8,12-20(3,4)5)11-16(31)36-18(23(25,26)27)24(28,29)30/h13-15,18H,9-12H2,1-8H3
InChIKeySCKDYZGWWRNHSC-UHFFFAOYSA-N
MW534.53 g/mol
LogP6.16
Rot. Bonds8

About 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate

4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate (PubChem CID 90705097) has the molecular formula C24H36F6O6 and a molecular weight of 534.53 g/mol. Its IUPAC name is 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate.

Molecular Properties

Compound Name4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate
PubChem CID90705097
Molecular FormulaC24H36F6O6
Molecular Weight534.53 g/mol
Exact Mass534.24
IUPAC Name4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate
SMILESCC(C)CC1CC(OC(=O)C(CC(=O)OC(C(F)(F)F)C(F)(F)F)(CC(C)(C)C)C(C)(C)C)C(=O)O1
InChIInChI=1S/C24H36F6O6/c1-13(2)9-14-10-15(17(32)34-14)35-19(33)22(21(6,7)8,12-20(3,4)5)11-16(31)36-18(23(25,26)27)24(28,29)30/h13-15,18H,9-12H2,1-8H3
InChIKeySCKDYZGWWRNHSC-UHFFFAOYSA-N
XLogP6.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate?
The IUPAC name of 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate (CID 90705097) is 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate.
What is the SMILES notation for 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate?
The canonical SMILES for 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate is CC(C)CC1CC(OC(=O)C(CC(=O)OC(C(F)(F)F)C(F)(F)F)(CC(C)(C)C)C(C)(C)C)C(=O)O1.
What is the InChIKey of 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate?
The InChIKey is SCKDYZGWWRNHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F6O6/c1-13(2)9-14-10-15(17(32)34-14)35-19(33)22(21(6,7)8,12-20(3,4)5)11-16(31)36-18(23(25,26)27)24(28,29)30/h13-15,18H,9-12H2,1-8H3.
What are the key properties of 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate?
4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate has a molecular weight of 534.53 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[5-(2-methylpropyl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(2,2-dimethylpropyl)butanedioate is sourced from PubChem (CID 90705097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).