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

C12H15F7O4 — CID 91709507

IUPAC5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F7O4/c1-2-6-22-8(20)4-3-5-9(21)23-7-10(13,14)11(15,16)12(17,18)19/h2-7H2,1H3
InChIKeyAZSFHNCOPRRXAT-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.49
Rot. Bonds9

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

5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate (PubChem CID 91709507) has the molecular formula C12H15F7O4 and a molecular weight of 356.23 g/mol. Its IUPAC name is 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate
PubChem CID91709507
Molecular FormulaC12H15F7O4
Molecular Weight356.23 g/mol
Exact Mass356.09
IUPAC Name5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F7O4/c1-2-6-22-8(20)4-3-5-9(21)23-7-10(13,14)11(15,16)12(17,18)19/h2-7H2,1H3
InChIKeyAZSFHNCOPRRXAT-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.49
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 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 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate?
The IUPAC name of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate (CID 91709507) is 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate is CCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate?
The InChIKey is AZSFHNCOPRRXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F7O4/c1-2-6-22-8(20)4-3-5-9(21)23-7-10(13,14)11(15,16)12(17,18)19/h2-7H2,1H3.
What are the key properties of 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate?
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate has a molecular weight of 356.23 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-propyl pentanedioate is sourced from PubChem (CID 91709507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).