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

C17H16F8O5 — CID 91715938

IUPAC4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCOc1ccc(C)cc1OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H16F8O5/c1-9-3-4-10(28-2)11(7-9)30-13(27)6-5-12(26)29-8-15(20,21)17(24,25)16(22,23)14(18)19/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyKELUEXLJGVBASS-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.40
Rot. Bonds10

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

4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91715938) has the molecular formula C17H16F8O5 and a molecular weight of 452.29 g/mol. Its IUPAC name is 4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91715938
Molecular FormulaC17H16F8O5
Molecular Weight452.29 g/mol
Exact Mass452.09
IUPAC Name4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCOc1ccc(C)cc1OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H16F8O5/c1-9-3-4-10(28-2)11(7-9)30-13(27)6-5-12(26)29-8-15(20,21)17(24,25)16(22,23)14(18)19/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyKELUEXLJGVBASS-UHFFFAOYSA-N
XLogP4.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-pentan-2-yl butanedioate
CID 91742261
4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate
CID 91716171
1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate
CID 91715835
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473738
1-O-(2-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742871
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate
CID 82347001
2,2-difluoro-2-(2-methoxy-4-methylphenoxy)acetohydrazide
CID 55213796

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91715938) is 4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is COc1ccc(C)cc1OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is KELUEXLJGVBASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F8O5/c1-9-3-4-10(28-2)11(7-9)30-13(27)6-5-12(26)29-8-15(20,21)17(24,25)16(22,23)14(18)19/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of 4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 452.29 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91715938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).