1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C13H20F4O4 — CID 91736479

IUPAC1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCC(C)COC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C13H20F4O4/c1-3-9(2)7-20-10(18)5-4-6-11(19)21-8-13(16,17)12(14)15/h9,12H,3-8H2,1-2H3
InChIKeyTWUPSICTKHEITL-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.19
Rot. Bonds10

About 1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91736479) has the molecular formula C13H20F4O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91736479
Molecular FormulaC13H20F4O4
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCC(C)COC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C13H20F4O4/c1-3-9(2)7-20-10(18)5-4-6-11(19)21-8-13(16,17)12(14)15/h9,12H,3-8H2,1-2H3
InChIKeyTWUPSICTKHEITL-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl hexafluoroglutarate
CID 9874
Diisobutyl Glutarate
CID 117054
Bis(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 219174
Diethyl 2,4-dimethylpentanedioate
CID 261498
Dibutyl 3-methylpentanedioate
CID 41695
Diethyl 2-methylglutarate
CID 86764
Diethyl 2,2-difluoro-4-methylpentanedioate
CID 142601676
Bis(3-methylbutyl) pentanedioate
CID 20467430
Pentanedioic acid, 3-methyl-, 1,5-diethyl ester
CID 81273
Diethyl 2,2-difluoropentanedioate
CID 20455495
Bis(2,2,2-trifluoroethyl) glutarate
CID 86173207
Glutaric acid, 2,2,3,3-tetrafluoropropyl 3-methyl-5-methoxypentyl ester
CID 91692289

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91736479) is 1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is CCC(C)COC(=O)CCCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is TWUPSICTKHEITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4O4/c1-3-9(2)7-20-10(18)5-4-6-11(19)21-8-13(16,17)12(14)15/h9,12H,3-8H2,1-2H3.
What are the key properties of 1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 316.29 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylbutyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91736479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).