1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate

C15H20F4O4 — CID 58372453

IUPAC1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate
SMILESCC1(OC(=O)C(F)(F)C(F)(F)C(=O)OC2(C)CCC2)CCCC1
InChIInChI=1S/C15H20F4O4/c1-12(6-3-4-7-12)22-10(20)14(16,17)15(18,19)11(21)23-13(2)8-5-9-13/h3-9H2,1-2H3
InChIKeyYKDWJYGSMLWURJ-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.62
Rot. Bonds5

About 1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate

1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate (PubChem CID 58372453) has the molecular formula C15H20F4O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate.

Molecular Properties

Compound Name1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate
PubChem CID58372453
Molecular FormulaC15H20F4O4
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate
SMILESCC1(OC(=O)C(F)(F)C(F)(F)C(=O)OC2(C)CCC2)CCCC1
InChIInChI=1S/C15H20F4O4/c1-12(6-3-4-7-12)22-10(20)14(16,17)15(18,19)11(21)23-13(2)8-5-9-13/h3-9H2,1-2H3
InChIKeyYKDWJYGSMLWURJ-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.62
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

1-O-cyclopentyl 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372419
Bis(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372449
4-(1-Ethylcyclopentyl)oxy-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 155383250
2,2,3,3-Tetrafluoro-4-(1-methylcyclopentyl)oxy-4-oxobutanoic acid
CID 155383252
1-O-(1-ethylcyclopentyl) 4-O-fluoro 2,2,3-trifluorobutanedioate
CID 174588984
4-(1-Ethylcyclopentyl)oxy-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 177084900
2,2,3,3-Tetrafluoro-4-(1-methylcyclopentyl)oxy-4-oxobutanoate
CID 177084903

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate?
The IUPAC name of 1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate (CID 58372453) is 1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate.
What is the SMILES notation for 1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate?
The canonical SMILES for 1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate is CC1(OC(=O)C(F)(F)C(F)(F)C(=O)OC2(C)CCC2)CCCC1.
What is the InChIKey of 1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate?
The InChIKey is YKDWJYGSMLWURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4O4/c1-12(6-3-4-7-12)22-10(20)14(16,17)15(18,19)11(21)23-13(2)8-5-9-13/h3-9H2,1-2H3.
What are the key properties of 1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate?
1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate has a molecular weight of 340.31 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate is sourced from PubChem (CID 58372453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).