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

C16H26F4O4 — CID 91736450

IUPAC1-O-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C16H26F4O4/c1-3-5-7-12(4-2)10-23-13(21)8-6-9-14(22)24-11-16(19,20)15(17)18/h12,15H,3-11H2,1-2H3
InChIKeyHZUWCTTXCZZCLM-UHFFFAOYSA-N
MW358.37 g/mol
LogP4.36
Rot. Bonds13

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

1-O-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91736450) has the molecular formula C16H26F4O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91736450
Molecular FormulaC16H26F4O4
Molecular Weight358.37 g/mol
Exact Mass358.18
IUPAC Name1-O-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C16H26F4O4/c1-3-5-7-12(4-2)10-23-13(21)8-6-9-14(22)24-11-16(19,20)15(17)18/h12,15H,3-11H2,1-2H3
InChIKeyHZUWCTTXCZZCLM-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 54.36
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-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91736450) is 1-O-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is HZUWCTTXCZZCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F4O4/c1-3-5-7-12(4-2)10-23-13(21)8-6-9-14(22)24-11-16(19,20)15(17)18/h12,15H,3-11H2,1-2H3.
What are the key properties of 1-O-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 358.37 g/mol, XLogP of 4.36, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91736450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).