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

C18H21F13O4 — CID 58426019

IUPAC1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(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/C18H21F13O4/c1-5-12(3,11(33)34-4)8-9(2)10(32)35-7-6-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h9H,5-8H2,1-4H3
InChIKeyLLOZGKSTEOPLKI-UHFFFAOYSA-N
MW548.34 g/mol
LogP6.27
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-dimethylpentanedioate

1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate (PubChem CID 58426019) has the molecular formula C18H21F13O4 and a molecular weight of 548.34 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-dimethylpentanedioate.

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-dimethylpentanedioate
PubChem CID58426019
Molecular FormulaC18H21F13O4
Molecular Weight548.34 g/mol
Exact Mass548.12
IUPAC Name1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(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/C18H21F13O4/c1-5-12(3,11(33)34-4)8-9(2)10(32)35-7-6-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h9H,5-8H2,1-4H3
InChIKeyLLOZGKSTEOPLKI-UHFFFAOYSA-N
XLogP6.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.34
LogP ≤ 56.27
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-dimethylpentanedioate?
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-dimethylpentanedioate (CID 58426019) is 1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate.
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-dimethylpentanedioate?
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-dimethylpentanedioate is CCC(C)(CC(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-dimethylpentanedioate?
The InChIKey is LLOZGKSTEOPLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F13O4/c1-5-12(3,11(33)34-4)8-9(2)10(32)35-7-6-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h9H,5-8H2,1-4H3.
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-dimethylpentanedioate?
1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 548.34 g/mol, XLogP of 6.27, 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-dimethylpentanedioate is sourced from PubChem (CID 58426019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).