cyclobuten-1-yl phosphono hydrogen phosphate

C4H8O7P2 — CID 150723922

IUPACcyclobuten-1-yl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OC1=CCC1
InChIInChI=1S/C4H8O7P2/c5-12(6,7)11-13(8,9)10-4-2-1-3-4/h2H,1,3H2,(H,8,9)(H2,5,6,7)
InChIKeyJQKQDOAYADQZQU-UHFFFAOYSA-N
MW230.05 g/mol
LogP0.89
Rot. Bonds4

About cyclobuten-1-yl phosphono hydrogen phosphate

cyclobuten-1-yl phosphono hydrogen phosphate (PubChem CID 150723922) has the molecular formula C4H8O7P2 and a molecular weight of 230.05 g/mol. Its IUPAC name is cyclobuten-1-yl phosphono hydrogen phosphate.

Molecular Properties

Compound Namecyclobuten-1-yl phosphono hydrogen phosphate
PubChem CID150723922
Molecular FormulaC4H8O7P2
Molecular Weight230.05 g/mol
Exact Mass229.97
IUPAC Namecyclobuten-1-yl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OC1=CCC1
InChIInChI=1S/C4H8O7P2/c5-12(6,7)11-13(8,9)10-4-2-1-3-4/h2H,1,3H2,(H,8,9)(H2,5,6,7)
InChIKeyJQKQDOAYADQZQU-UHFFFAOYSA-N
XLogP0.89
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobuten-1-yl phosphono hydrogen phosphate?
The IUPAC name of cyclobuten-1-yl phosphono hydrogen phosphate (CID 150723922) is cyclobuten-1-yl phosphono hydrogen phosphate.
What is the SMILES notation for cyclobuten-1-yl phosphono hydrogen phosphate?
The canonical SMILES for cyclobuten-1-yl phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OC1=CCC1.
What is the InChIKey of cyclobuten-1-yl phosphono hydrogen phosphate?
The InChIKey is JQKQDOAYADQZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O7P2/c5-12(6,7)11-13(8,9)10-4-2-1-3-4/h2H,1,3H2,(H,8,9)(H2,5,6,7).
What are the key properties of cyclobuten-1-yl phosphono hydrogen phosphate?
cyclobuten-1-yl phosphono hydrogen phosphate has a molecular weight of 230.05 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobuten-1-yl phosphono hydrogen phosphate is sourced from PubChem (CID 150723922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).