2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane

C16H17F13O5 — CID 139989503

IUPAC2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane
SMILESCOC(OCC1CO1)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC1CO1
InChIInChI=1S/C16H17F13O5/c1-30-10(34-6-8-4-32-8)9(33-5-7-3-31-7)2-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h7-10H,2-6H2,1H3
InChIKeyHXKBIGPTDHKYMR-UHFFFAOYSA-N
MW536.28 g/mol
LogP4.29
Rot. Bonds14

About 2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane

2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane (PubChem CID 139989503) has the molecular formula C16H17F13O5 and a molecular weight of 536.28 g/mol. Its IUPAC name is 2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane
PubChem CID139989503
Molecular FormulaC16H17F13O5
Molecular Weight536.28 g/mol
Exact Mass536.09
IUPAC Name2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane
SMILESCOC(OCC1CO1)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC1CO1
InChIInChI=1S/C16H17F13O5/c1-30-10(34-6-8-4-32-8)9(33-5-7-3-31-7)2-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h7-10H,2-6H2,1H3
InChIKeyHXKBIGPTDHKYMR-UHFFFAOYSA-N
XLogP4.29
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.28
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane (CID 139989503) is 2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane is COC(OCC1CO1)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC1CO1.
What is the InChIKey of 2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane?
The InChIKey is HXKBIGPTDHKYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F13O5/c1-30-10(34-6-8-4-32-8)9(33-5-7-3-31-7)2-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h7-10H,2-6H2,1H3.
What are the key properties of 2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane?
2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane has a molecular weight of 536.28 g/mol, XLogP of 4.29, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-methoxy-1-(oxiran-2-ylmethoxy)nonan-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 139989503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).