5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate

C24H36F6O8 — CID 163958198

IUPAC5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate
SMILESCCC(C)(CCC(=O)OCCOC(=O)CCCC(C)(C)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C24H36F6O8/c1-7-22(6,20(34)38-16(3)24(28,29)30)12-10-18(32)36-14-13-35-17(31)9-8-11-21(4,5)19(33)37-15(2)23(25,26)27/h15-16H,7-14H2,1-6H3
InChIKeyJUOSXYFLSALVBB-UHFFFAOYSA-N
MW566.53 g/mol
LogP5.45
Rot. Bonds15

About 5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate

5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate (PubChem CID 163958198) has the molecular formula C24H36F6O8 and a molecular weight of 566.53 g/mol. Its IUPAC name is 5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate.

Molecular Properties

Compound Name5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate
PubChem CID163958198
Molecular FormulaC24H36F6O8
Molecular Weight566.53 g/mol
Exact Mass566.23
IUPAC Name5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate
SMILESCCC(C)(CCC(=O)OCCOC(=O)CCCC(C)(C)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C24H36F6O8/c1-7-22(6,20(34)38-16(3)24(28,29)30)12-10-18(32)36-14-13-35-17(31)9-8-11-21(4,5)19(33)37-15(2)23(25,26)27/h15-16H,7-14H2,1-6H3
InChIKeyJUOSXYFLSALVBB-UHFFFAOYSA-N
XLogP5.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate with MolForge

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Related Compounds

icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 159872205
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
41-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O,21-O,23-O,25-O,27-O,29-O,31-O,33-O,35-O,37-O,39-O-icosakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-docosamethyltritetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosacarboxylate
CID 146695697
4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 123520350
1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732373
1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91709034
1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91697833
4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(1,1,1-trifluoropropan-2-yl) propanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,3-trifluoropropyl) propanedioate
CID 123304817
1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002497
[2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate
CID 123144176
[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 59611868
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate?
The IUPAC name of 5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate (CID 163958198) is 5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate.
What is the SMILES notation for 5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate?
The canonical SMILES for 5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate is CCC(C)(CCC(=O)OCCOC(=O)CCCC(C)(C)C(=O)OC(C)C(F)(F)F)C(=O)OC(C)C(F)(F)F.
What is the InChIKey of 5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate?
The InChIKey is JUOSXYFLSALVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F6O8/c1-7-22(6,20(34)38-16(3)24(28,29)30)12-10-18(32)36-14-13-35-17(31)9-8-11-21(4,5)19(33)37-15(2)23(25,26)27/h15-16H,7-14H2,1-6H3.
What are the key properties of 5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate?
5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate has a molecular weight of 566.53 g/mol, XLogP of 5.45, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[5,5-dimethyl-6-oxo-6-(1,1,1-trifluoropropan-2-yloxy)hexanoyl]oxyethyl] 1-O-(1,1,1-trifluoropropan-2-yl) 2-ethyl-2-methylpentanedioate is sourced from PubChem (CID 163958198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).