1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate

C19H23F13O4 — CID 23390666

IUPAC1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C19H23F13O4/c1-6-13(4,11(34)35-5)9-12(2,3)10(33)36-8-7-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h6-9H2,1-5H3
InChIKeyGZZZOKRPSNOFHV-UHFFFAOYSA-N
MW562.36 g/mol
LogP6.66
Rot. Bonds12

About 1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate

1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 23390666) has the molecular formula C19H23F13O4 and a molecular weight of 562.36 g/mol. Its IUPAC name is 1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID23390666
Molecular FormulaC19H23F13O4
Molecular Weight562.36 g/mol
Exact Mass562.14
IUPAC Name1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C19H23F13O4/c1-6-13(4,11(34)35-5)9-12(2,3)10(33)36-8-7-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h6-9H2,1-5H3
InChIKeyGZZZOKRPSNOFHV-UHFFFAOYSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.36
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 23390666) is 1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC.
What is the InChIKey of 1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is GZZZOKRPSNOFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F13O4/c1-6-13(4,11(34)35-5)9-12(2,3)10(33)36-8-7-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h6-9H2,1-5H3.
What are the key properties of 1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 562.36 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 23390666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).