1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C20H30F8O4 — CID 91742786

IUPAC1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCC(C)CCCC(C)CCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C20H30F8O4/c1-13(2)6-4-7-14(3)10-11-31-15(29)8-5-9-16(30)32-12-18(23,24)20(27,28)19(25,26)17(21)22/h13-14,17H,4-12H2,1-3H3
InChIKeyOFXNBQAYKCBIOC-UHFFFAOYSA-N
MW486.44 g/mol
LogP6.27
Rot. Bonds16

About 1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91742786) has the molecular formula C20H30F8O4 and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91742786
Molecular FormulaC20H30F8O4
Molecular Weight486.44 g/mol
Exact Mass486.20
IUPAC Name1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCC(C)CCCC(C)CCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C20H30F8O4/c1-13(2)6-4-7-14(3)10-11-31-15(29)8-5-9-16(30)32-12-18(23,24)20(27,28)19(25,26)17(21)22/h13-14,17H,4-12H2,1-3H3
InChIKeyOFXNBQAYKCBIOC-UHFFFAOYSA-N
XLogP6.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91742786) is 1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is CC(C)CCCC(C)CCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is OFXNBQAYKCBIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F8O4/c1-13(2)6-4-7-14(3)10-11-31-15(29)8-5-9-16(30)32-12-18(23,24)20(27,28)19(25,26)17(21)22/h13-14,17H,4-12H2,1-3H3.
What are the key properties of 1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 486.44 g/mol, XLogP of 6.27, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3,7-dimethyloctyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91742786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).