1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

C16H20F8O4 — CID 91700826

IUPAC1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CCCCC1
InChIInChI=1S/C16H20F8O4/c17-13(18)15(21,22)16(23,24)14(19,20)9-28-12(26)7-6-11(25)27-8-10-4-2-1-3-5-10/h10,13H,1-9H2
InChIKeyDRPINTXOCBJCNJ-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.60
Rot. Bonds10

About 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91700826) has the molecular formula C16H20F8O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91700826
Molecular FormulaC16H20F8O4
Molecular Weight428.32 g/mol
Exact Mass428.12
IUPAC Name1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CCCCC1
InChIInChI=1S/C16H20F8O4/c17-13(18)15(21,22)16(23,24)14(19,20)9-28-12(26)7-6-11(25)27-8-10-4-2-1-3-5-10/h10,13H,1-9H2
InChIKeyDRPINTXOCBJCNJ-UHFFFAOYSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.60
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-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91700826) is 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is O=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is DRPINTXOCBJCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F8O4/c17-13(18)15(21,22)16(23,24)14(19,20)9-28-12(26)7-6-11(25)27-8-10-4-2-1-3-5-10/h10,13H,1-9H2.
What are the key properties of 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 428.32 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91700826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).