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

C59H89F13O24 — CID 123304817

IUPAC4-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
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)CC(C)(F)F.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)F.CCC(C)(C)C(=O)OCOC(=O)CC(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCOC(=O)CC(=O)OCCC(F)(F)F
InChIInChI=1S/C18H28F4O6.C15H23F3O6.2C13H19F3O6/c1-5-16(2,3)15(25)28-11-10-27-14(24)7-6-13(23)26-9-8-18(21,22)12-17(4,19)20;1-4-14(2,3)13(21)24-10-9-23-12(20)6-5-11(19)22-8-7-15(16,17)18;1-5-12(3,4)11(19)21-7-20-9(17)6-10(18)22-8(2)13(14,15)16;1-4-12(2,3)11(19)22-8-21-10(18)7-9(17)20-6-5-13(14,15)16/h5-12H2,1-4H3;4-10H2,1-3H3;8H,5-7H2,1-4H3;4-8H2,1-3H3
InChIKeyPBYNQRCLVPCAQS-UHFFFAOYSA-N
MW1429.31 g/mol
LogP11.39
Rot. Bonds38

About 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

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 (PubChem CID 123304817) has the molecular formula C59H89F13O24 and a molecular weight of 1429.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID123304817
Molecular FormulaC59H89F13O24
Molecular Weight1429.31 g/mol
Exact Mass1428.55
IUPAC Name4-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
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)CC(C)(F)F.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)F.CCC(C)(C)C(=O)OCOC(=O)CC(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCOC(=O)CC(=O)OCCC(F)(F)F
InChIInChI=1S/C18H28F4O6.C15H23F3O6.2C13H19F3O6/c1-5-16(2,3)15(25)28-11-10-27-14(24)7-6-13(23)26-9-8-18(21,22)12-17(4,19)20;1-4-14(2,3)13(21)24-10-9-23-12(20)6-5-11(19)22-8-7-15(16,17)18;1-5-12(3,4)11(19)21-7-20-9(17)6-10(18)22-8(2)13(14,15)16;1-4-12(2,3)11(19)22-8-21-10(18)7-9(17)20-6-5-13(14,15)16/h5-12H2,1-4H3;4-10H2,1-3H3;8H,5-7H2,1-4H3;4-8H2,1-3H3
InChIKeyPBYNQRCLVPCAQS-UHFFFAOYSA-N
XLogP11.39
TPSA315.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds38
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.31
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-O-[2-(2,2-dimethylbutanoylamino)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-[(2,2-dimethylbutanoylamino)methyl] 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,5,5-tetrafluorohexyl) propanedioate
CID 157498736
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
[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
[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
CID 88573939
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158595260
3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate
CID 121403017
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
2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate
CID 89254618
1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732373
1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate
CID 89030920
1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane
CID 161331937

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)CC(C)(F)F.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)F.CCC(C)(C)C(=O)OCOC(=O)CC(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCOC(=O)CC(=O)OCCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PBYNQRCLVPCAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F4O6.C15H23F3O6.2C13H19F3O6/c1-5-16(2,3)15(25)28-11-10-27-14(24)7-6-13(23)26-9-8-18(21,22)12-17(4,19)20;1-4-14(2,3)13(21)24-10-9-23-12(20)6-5-11(19)22-8-7-15(16,17)18;1-5-12(3,4)11(19)21-7-20-9(17)6-10(18)22-8(2)13(14,15)16;1-4-12(2,3)11(19)22-8-21-10(18)7-9(17)20-6-5-13(14,15)16/h5-12H2,1-4H3;4-10H2,1-3H3;8H,5-7H2,1-4H3;4-8H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1429.31 g/mol, XLogP of 11.39, 38 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123304817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).