[3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate

C23H29F17O3 — CID 89025505

IUPAC[3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(C(=O)OCCC(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C23H29F17O3/c1-7-14(3,4)11-12(15(5,6)8-2)13(41)42-10-9-16(24,21(33,34)35)43-23(39,40)20(31,32)18(27,28)17(25,26)19(29,30)22(36,37)38/h12H,7-11H2,1-6H3
InChIKeyLYTWZYMXMYUMNF-UHFFFAOYSA-N
MW676.45 g/mol
LogP9.74
Rot. Bonds15

About [3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate

[3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate (PubChem CID 89025505) has the molecular formula C23H29F17O3 and a molecular weight of 676.45 g/mol. Its IUPAC name is [3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate.

Molecular Properties

Compound Name[3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
PubChem CID89025505
Molecular FormulaC23H29F17O3
Molecular Weight676.45 g/mol
Exact Mass676.18
IUPAC Name[3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(C(=O)OCCC(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C23H29F17O3/c1-7-14(3,4)11-12(15(5,6)8-2)13(41)42-10-9-16(24,21(33,34)35)43-23(39,40)20(31,32)18(27,28)17(25,26)19(29,30)22(36,37)38/h12H,7-11H2,1-6H3
InChIKeyLYTWZYMXMYUMNF-UHFFFAOYSA-N
XLogP9.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.45
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
CID 89468025
1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate
CID 89468015
3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate
CID 90191139
4,4-dimethyl-2-(2-methylbutan-2-yl)-N-oxohexanamide
CID 167255818
benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 71241285
trimethyl-[2-[8,9,9,9-tetrafluoro-8-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-2-[5,6,6,6-tetrafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-2,4-bis[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-4,6-bis[2-(trimethylazaniumyl)ethoxycarbonyl]nonanoyl]oxyethyl]azanium
CID 101031810
2-methoxyethyl 2-ethyl-3,3-dimethylpentanoate
CID 142740056
[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propyl] prop-2-enoate
CID 71685931
2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate
CID 134267923
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
CID 88547820
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687

Frequently Asked Questions

What is the IUPAC name of [3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The IUPAC name of [3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate (CID 89025505) is [3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate.
What is the SMILES notation for [3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The canonical SMILES for [3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate is CCC(C)(C)CC(C(=O)OCCC(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(C)(C)CC.
What is the InChIKey of [3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The InChIKey is LYTWZYMXMYUMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F17O3/c1-7-14(3,4)11-12(15(5,6)8-2)13(41)42-10-9-16(24,21(33,34)35)43-23(39,40)20(31,32)18(27,28)17(25,26)19(29,30)22(36,37)38/h12H,7-11H2,1-6H3.
What are the key properties of [3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
[3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate has a molecular weight of 676.45 g/mol, XLogP of 9.74, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate is sourced from PubChem (CID 89025505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).