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

C16H25F5O4 — CID 91738307

IUPAC1-O-(2-ethylhexyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F5O4/c1-3-5-7-12(4-2)10-24-13(22)8-6-9-14(23)25-11-15(17,18)16(19,20)21/h12H,3-11H2,1-2H3
InChIKeyQPPAVUIMGNLHKH-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.66
Rot. Bonds12

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

1-O-(2-ethylhexyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate (PubChem CID 91738307) has the molecular formula C16H25F5O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
PubChem CID91738307
Molecular FormulaC16H25F5O4
Molecular Weight376.36 g/mol
Exact Mass376.17
IUPAC Name1-O-(2-ethylhexyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F5O4/c1-3-5-7-12(4-2)10-24-13(22)8-6-9-14(23)25-11-15(17,18)16(19,20)21/h12H,3-11H2,1-2H3
InChIKeyQPPAVUIMGNLHKH-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.66
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-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate (CID 91738307) is 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The InChIKey is QPPAVUIMGNLHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F5O4/c1-3-5-7-12(4-2)10-24-13(22)8-6-9-14(23)25-11-15(17,18)16(19,20)21/h12H,3-11H2,1-2H3.
What are the key properties of 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
1-O-(2-ethylhexyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate has a molecular weight of 376.36 g/mol, XLogP of 4.66, 12 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-(2,2,3,3,3-pentafluoropropyl) pentanedioate is sourced from PubChem (CID 91738307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).