1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C17H20F8O4 — CID 91700440

IUPAC1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CC=CCC1
InChIInChI=1S/C17H20F8O4/c18-14(19)16(22,23)17(24,25)15(20,21)10-29-13(27)8-4-7-12(26)28-9-11-5-2-1-3-6-11/h1-2,11,14H,3-10H2
InChIKeyZZTNROWWVMEVTL-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.77
Rot. Bonds11

About 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91700440) has the molecular formula C17H20F8O4 and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91700440
Molecular FormulaC17H20F8O4
Molecular Weight440.33 g/mol
Exact Mass440.12
IUPAC Name1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CC=CCC1
InChIInChI=1S/C17H20F8O4/c18-14(19)16(22,23)17(24,25)15(20,21)10-29-13(27)8-4-7-12(26)28-9-11-5-2-1-3-6-11/h1-2,11,14H,3-10H2
InChIKeyZZTNROWWVMEVTL-UHFFFAOYSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91700440) is 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CC=CCC1.
What is the InChIKey of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is ZZTNROWWVMEVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F8O4/c18-14(19)16(22,23)17(24,25)15(20,21)10-29-13(27)8-4-7-12(26)28-9-11-5-2-1-3-6-11/h1-2,11,14H,3-10H2.
What are the key properties of 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 440.33 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohex-3-en-1-ylmethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91700440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).