3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate

C6H12O8P2 — CID 24775780

IUPAC3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate
SMILESC=C(CCOP(=O)(O)OP(=O)(O)O)C1CO1
InChIInChI=1S/C6H12O8P2/c1-5(6-4-12-6)2-3-13-16(10,11)14-15(7,8)9/h6H,1-4H2,(H,10,11)(H2,7,8,9)
InChIKeyWQPIZHPMSJQHOS-UHFFFAOYSA-N
MW274.10 g/mol
LogP0.56
Rot. Bonds7

About 3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate

3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate (PubChem CID 24775780) has the molecular formula C6H12O8P2 and a molecular weight of 274.10 g/mol. Its IUPAC name is 3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate
PubChem CID24775780
Molecular FormulaC6H12O8P2
Molecular Weight274.10 g/mol
Exact Mass274.00
IUPAC Name3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate
SMILESC=C(CCOP(=O)(O)OP(=O)(O)O)C1CO1
InChIInChI=1S/C6H12O8P2/c1-5(6-4-12-6)2-3-13-16(10,11)14-15(7,8)9/h6H,1-4H2,(H,10,11)(H2,7,8,9)
InChIKeyWQPIZHPMSJQHOS-UHFFFAOYSA-N
XLogP0.56
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate?
The IUPAC name of 3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate (CID 24775780) is 3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate.
What is the SMILES notation for 3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate?
The canonical SMILES for 3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate is C=C(CCOP(=O)(O)OP(=O)(O)O)C1CO1.
What is the InChIKey of 3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate?
The InChIKey is WQPIZHPMSJQHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O8P2/c1-5(6-4-12-6)2-3-13-16(10,11)14-15(7,8)9/h6H,1-4H2,(H,10,11)(H2,7,8,9).
What are the key properties of 3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate?
3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate has a molecular weight of 274.10 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate is sourced from PubChem (CID 24775780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).