(4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate

C13H26O8P2 — CID 72957841

IUPAC(4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC1C=CC(OP(=O)(OCC)OCC)C1
InChIInChI=1S/C13H26O8P2/c1-5-16-22(14,17-6-2)20-12-9-10-13(11-12)21-23(15,18-7-3)19-8-4/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyMJYNPIUIHKINRK-UHFFFAOYSA-N
MW372.29 g/mol
LogP4.08
Rot. Bonds12

About (4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate

(4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate (PubChem CID 72957841) has the molecular formula C13H26O8P2 and a molecular weight of 372.29 g/mol. Its IUPAC name is (4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate.

Molecular Properties

Compound Name(4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate
PubChem CID72957841
Molecular FormulaC13H26O8P2
Molecular Weight372.29 g/mol
Exact Mass372.11
IUPAC Name(4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC1C=CC(OP(=O)(OCC)OCC)C1
InChIInChI=1S/C13H26O8P2/c1-5-16-22(14,17-6-2)20-12-9-10-13(11-12)21-23(15,18-7-3)19-8-4/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyMJYNPIUIHKINRK-UHFFFAOYSA-N
XLogP4.08
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate?
The IUPAC name of (4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate (CID 72957841) is (4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate.
What is the SMILES notation for (4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate?
The canonical SMILES for (4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate is CCOP(=O)(OCC)OC1C=CC(OP(=O)(OCC)OCC)C1.
What is the InChIKey of (4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate?
The InChIKey is MJYNPIUIHKINRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O8P2/c1-5-16-22(14,17-6-2)20-12-9-10-13(11-12)21-23(15,18-7-3)19-8-4/h9-10,12-13H,5-8,11H2,1-4H3.
What are the key properties of (4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate?
(4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate has a molecular weight of 372.29 g/mol, XLogP of 4.08, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-diethoxyphosphoryloxycyclopent-2-en-1-yl) diethyl phosphate is sourced from PubChem (CID 72957841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).