5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C17H16F8O4 — CID 91704332

IUPAC5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCc1cccc(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1
InChIInChI=1S/C17H16F8O4/c1-10-4-2-5-11(8-10)29-13(27)7-3-6-12(26)28-9-15(20,21)17(24,25)16(22,23)14(18)19/h2,4-5,8,14H,3,6-7,9H2,1H3
InChIKeyZVNRBOOXZIZLTQ-UHFFFAOYSA-N
MW436.30 g/mol
LogP4.78
Rot. Bonds10

About 5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91704332) has the molecular formula C17H16F8O4 and a molecular weight of 436.30 g/mol. Its IUPAC name is 5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91704332
Molecular FormulaC17H16F8O4
Molecular Weight436.30 g/mol
Exact Mass436.09
IUPAC Name5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCc1cccc(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1
InChIInChI=1S/C17H16F8O4/c1-10-4-2-5-11(8-10)29-13(27)7-3-6-12(26)28-9-15(20,21)17(24,25)16(22,23)14(18)19/h2,4-5,8,14H,3,6-7,9H2,1H3
InChIKeyZVNRBOOXZIZLTQ-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91704332) is 5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is Cc1cccc(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1.
What is the InChIKey of 5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is ZVNRBOOXZIZLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F8O4/c1-10-4-2-5-11(8-10)29-13(27)7-3-6-12(26)28-9-15(20,21)17(24,25)16(22,23)14(18)19/h2,4-5,8,14H,3,6-7,9H2,1H3.
What are the key properties of 5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 436.30 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91704332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).