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

C16H14F8O4 — CID 91742275

IUPAC4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCc1ccccc1OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H14F8O4/c1-9-4-2-3-5-10(9)28-12(26)7-6-11(25)27-8-14(19,20)16(23,24)15(21,22)13(17)18/h2-5,13H,6-8H2,1H3
InChIKeyLXPJDCNVHPKEON-UHFFFAOYSA-N
MW422.27 g/mol
LogP4.39
Rot. Bonds9

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

4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91742275) has the molecular formula C16H14F8O4 and a molecular weight of 422.27 g/mol. Its IUPAC name is 4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91742275
Molecular FormulaC16H14F8O4
Molecular Weight422.27 g/mol
Exact Mass422.08
IUPAC Name4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCc1ccccc1OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H14F8O4/c1-9-4-2-3-5-10(9)28-12(26)7-6-11(25)27-8-14(19,20)16(23,24)15(21,22)13(17)18/h2-5,13H,6-8H2,1H3
InChIKeyLXPJDCNVHPKEON-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 54.39
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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Related Compounds

4-O-(2-methoxy-5-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91715938
4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742217
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734901
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate
CID 91742849
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 91727709
1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate
CID 91701906
2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate
CID 91740328
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-pentan-2-yl butanedioate
CID 91742261
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91742275) is 4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is Cc1ccccc1OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is LXPJDCNVHPKEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F8O4/c1-9-4-2-3-5-10(9)28-12(26)7-6-11(25)27-8-14(19,20)16(23,24)15(21,22)13(17)18/h2-5,13H,6-8H2,1H3.
What are the key properties of 4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 422.27 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91742275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).