1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate

C14H18F8O4 — CID 91741639

IUPAC1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
SMILESCCCCCCOC(=O)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H18F8O4/c1-2-3-4-5-6-25-9(23)7-10(24)26-8-12(17,18)14(21,22)13(19,20)11(15)16/h11H,2-8H2,1H3
InChIKeyNSLKIXCEBZTNBG-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.21
Rot. Bonds12

About 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate

1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate (PubChem CID 91741639) has the molecular formula C14H18F8O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate.

Molecular Properties

Compound Name1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
PubChem CID91741639
Molecular FormulaC14H18F8O4
Molecular Weight402.28 g/mol
Exact Mass402.11
IUPAC Name1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
SMILESCCCCCCOC(=O)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H18F8O4/c1-2-3-4-5-6-25-9(23)7-10(24)26-8-12(17,18)14(21,22)13(19,20)11(15)16/h11H,2-8H2,1H3
InChIKeyNSLKIXCEBZTNBG-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.21
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-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
The IUPAC name of 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate (CID 91741639) is 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate.
What is the SMILES notation for 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
The canonical SMILES for 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate is CCCCCCOC(=O)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
The InChIKey is NSLKIXCEBZTNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F8O4/c1-2-3-4-5-6-25-9(23)7-10(24)26-8-12(17,18)14(21,22)13(19,20)11(15)16/h11H,2-8H2,1H3.
What are the key properties of 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate has a molecular weight of 402.28 g/mol, XLogP of 4.21, 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-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate is sourced from PubChem (CID 91741639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).