1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate

C15H23F5O4 — CID 91736864

IUPAC1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H23F5O4/c1-3-5-6-11(4-2)9-23-12(21)7-8-13(22)24-10-14(16,17)15(18,19)20/h11H,3-10H2,1-2H3
InChIKeyYNRKJVAOWXTIJS-UHFFFAOYSA-N
MW362.34 g/mol
LogP4.27
Rot. Bonds11

About 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate

1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate (PubChem CID 91736864) has the molecular formula C15H23F5O4 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
PubChem CID91736864
Molecular FormulaC15H23F5O4
Molecular Weight362.34 g/mol
Exact Mass362.15
IUPAC Name1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H23F5O4/c1-3-5-6-11(4-2)9-23-12(21)7-8-13(22)24-10-14(16,17)15(18,19)20/h11H,3-10H2,1-2H3
InChIKeyYNRKJVAOWXTIJS-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 54.27
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-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate (CID 91736864) is 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate is CCCCC(CC)COC(=O)CCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The InChIKey is YNRKJVAOWXTIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F5O4/c1-3-5-6-11(4-2)9-23-12(21)7-8-13(22)24-10-14(16,17)15(18,19)20/h11H,3-10H2,1-2H3.
What are the key properties of 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate has a molecular weight of 362.34 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate is sourced from PubChem (CID 91736864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).