1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate

C14H19F5O5 — CID 59097402

IUPAC1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCC1CO1)C(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F5O5/c1-4-8(10(20)24-14(18,19)13(15,16)17)5-12(2,3)11(21)23-7-9-6-22-9/h8-9H,4-7H2,1-3H3
InChIKeyTXECRILJDPLQOC-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.07
Rot. Bonds8

About 1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate

1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 59097402) has the molecular formula C14H19F5O5 and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate
PubChem CID59097402
Molecular FormulaC14H19F5O5
Molecular Weight362.29 g/mol
Exact Mass362.12
IUPAC Name1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCC1CO1)C(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F5O5/c1-4-8(10(20)24-14(18,19)13(15,16)17)5-12(2,3)11(21)23-7-9-6-22-9/h8-9H,4-7H2,1-3H3
InChIKeyTXECRILJDPLQOC-UHFFFAOYSA-N
XLogP3.07
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate?
The IUPAC name of 1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate (CID 59097402) is 1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate.
What is the SMILES notation for 1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate?
The canonical SMILES for 1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate is CCC(CC(C)(C)C(=O)OCC1CO1)C(=O)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate?
The InChIKey is TXECRILJDPLQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F5O5/c1-4-8(10(20)24-14(18,19)13(15,16)17)5-12(2,3)11(21)23-7-9-6-22-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate?
1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 362.29 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 59097402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).