1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate

C13H17F7O4 — CID 91709508

IUPAC1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F7O4/c1-2-3-7-23-9(21)5-4-6-10(22)24-8-11(14,15)12(16,17)13(18,19)20/h2-8H2,1H3
InChIKeyQSOOQBSMLHTGJM-UHFFFAOYSA-N
MW370.26 g/mol
LogP3.88
Rot. Bonds10

About 1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate

1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate (PubChem CID 91709508) has the molecular formula C13H17F7O4 and a molecular weight of 370.26 g/mol. Its IUPAC name is 1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate
PubChem CID91709508
Molecular FormulaC13H17F7O4
Molecular Weight370.26 g/mol
Exact Mass370.10
IUPAC Name1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F7O4/c1-2-3-7-23-9(21)5-4-6-10(22)24-8-11(14,15)12(16,17)13(18,19)20/h2-8H2,1H3
InChIKeyQSOOQBSMLHTGJM-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl glutarate
CID 13163
Diethyl hexafluoroglutarate
CID 9874
Dibutyl glutarate
CID 81101
Dimethyl hexafluoroglutarate
CID 123116
Bis(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 219174
Pentanedioic acid, ethyl methyl ester
CID 533712
Diethyl 2,2-difluoro-4-methylpentanedioate
CID 142601676
Dipropyl glutarate
CID 74407
Dipentyl glutarate
CID 3016634
Glutaric acid, di(2-fluoroethyl) ester
CID 91723702
Diethyl 2,2-difluoropentanedioate
CID 20455495
Bis(2,2,2-trifluoroethyl) glutarate
CID 86173207

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate?
The IUPAC name of 1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate (CID 91709508) is 1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate is CCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate?
The InChIKey is QSOOQBSMLHTGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F7O4/c1-2-3-7-23-9(21)5-4-6-10(22)24-8-11(14,15)12(16,17)13(18,19)20/h2-8H2,1H3.
What are the key properties of 1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate?
1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate has a molecular weight of 370.26 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) pentanedioate is sourced from PubChem (CID 91709508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).