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

C16H24F4O4 — CID 91736452

IUPAC1-O-(2-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCCC1CCCCC1
InChIInChI=1S/C16H24F4O4/c17-15(18)16(19,20)11-24-14(22)8-4-7-13(21)23-10-9-12-5-2-1-3-6-12/h12,15H,1-11H2
InChIKeyFRAUWDORAJPUNM-UHFFFAOYSA-N
MW356.36 g/mol
LogP4.11
Rot. Bonds10

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

1-O-(2-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91736452) has the molecular formula C16H24F4O4 and a molecular weight of 356.36 g/mol. Its IUPAC name is 1-O-(2-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91736452
Molecular FormulaC16H24F4O4
Molecular Weight356.36 g/mol
Exact Mass356.16
IUPAC Name1-O-(2-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCCC1CCCCC1
InChIInChI=1S/C16H24F4O4/c17-15(18)16(19,20)11-24-14(22)8-4-7-13(21)23-10-9-12-5-2-1-3-6-12/h12,15H,1-11H2
InChIKeyFRAUWDORAJPUNM-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 54.11
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-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-(2-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91736452) is 1-O-(2-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-(2-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-(2-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)C(F)F)OCCC1CCCCC1.
What is the InChIKey of 1-O-(2-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is FRAUWDORAJPUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F4O4/c17-15(18)16(19,20)11-24-14(22)8-4-7-13(21)23-10-9-12-5-2-1-3-6-12/h12,15H,1-11H2.
What are the key properties of 1-O-(2-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-(2-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 356.36 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-cyclohexylethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91736452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).