1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate

C15H20F8O4 — CID 91743324

IUPAC1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate
SMILESCC(C)COC(=O)CCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H20F8O4/c1-9(2)7-26-10(24)5-3-4-6-11(25)27-8-13(18,19)15(22,23)14(20,21)12(16)17/h9,12H,3-8H2,1-2H3
InChIKeyRYFSWGLANMYMMC-UHFFFAOYSA-N
MW416.31 g/mol
LogP4.46
Rot. Bonds12

About 1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate

1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate (PubChem CID 91743324) has the molecular formula C15H20F8O4 and a molecular weight of 416.31 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate
PubChem CID91743324
Molecular FormulaC15H20F8O4
Molecular Weight416.31 g/mol
Exact Mass416.12
IUPAC Name1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate
SMILESCC(C)COC(=O)CCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H20F8O4/c1-9(2)7-26-10(24)5-3-4-6-11(25)27-8-13(18,19)15(22,23)14(20,21)12(16)17/h9,12H,3-8H2,1-2H3
InChIKeyRYFSWGLANMYMMC-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diisobutyl Adipate
CID 8831
Isobutyl hexanoate
CID 7775
Hexanedioic acid, 2,2,3,3,4,4,5,5-octafluoro-, 1,6-diethyl ester
CID 67825
Ethyl 2,2-difluorohexanoate
CID 10464909
Hexyl heptafluorobutanoate
CID 526452
Hexanoic acid, 4,4,5,5,6,6,6-heptafluoro-2-methyl-, methyl ester
CID 10038748
Ethyl 3,3,4,4,5,5,6,6,6-nonafluorohexanoate
CID 15255549
Ethyl 4,4,5,5,6,6,6-heptafluorohexanoate
CID 71774686
2-Fluoroethyl 5-fluorohexanoate
CID 44672
Ethyl 5,5-difluorohexanoate
CID 50998691
Ethyl perfluorohexanoate
CID 526462
Bis(2,2,2-trifluoroethyl) adipate
CID 54547064

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate (CID 91743324) is 1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate is CC(C)COC(=O)CCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate?
The InChIKey is RYFSWGLANMYMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F8O4/c1-9(2)7-26-10(24)5-3-4-6-11(25)27-8-13(18,19)15(22,23)14(20,21)12(16)17/h9,12H,3-8H2,1-2H3.
What are the key properties of 1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate?
1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate has a molecular weight of 416.31 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) hexanedioate is sourced from PubChem (CID 91743324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).