1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate

C16H26F4O4 — CID 91691553

IUPAC1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C16H26F4O4/c1-4-7-8-9-10-23-13(21)15(5-2,6-3)14(22)24-11-16(19,20)12(17)18/h12H,4-11H2,1-3H3
InChIKeyIRSZJBCSGQGHKA-UHFFFAOYSA-N
MW358.37 g/mol
LogP4.36
Rot. Bonds12

About 1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate

1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate (PubChem CID 91691553) has the molecular formula C16H26F4O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is 1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
PubChem CID91691553
Molecular FormulaC16H26F4O4
Molecular Weight358.37 g/mol
Exact Mass358.18
IUPAC Name1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C16H26F4O4/c1-4-7-8-9-10-23-13(21)15(5-2,6-3)14(22)24-11-16(19,20)12(17)18/h12H,4-11H2,1-3H3
InChIKeyIRSZJBCSGQGHKA-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate (CID 91691553) is 1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate is CCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate?
The InChIKey is IRSZJBCSGQGHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F4O4/c1-4-7-8-9-10-23-13(21)15(5-2,6-3)14(22)24-11-16(19,20)12(17)18/h12H,4-11H2,1-3H3.
What are the key properties of 1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate?
1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate has a molecular weight of 358.37 g/mol, XLogP of 4.36, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91691553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).