3-ethoxyprop-1-enyl dihydrogen phosphate

C5H11O5P — CID 57209316

IUPAC3-ethoxyprop-1-enyl dihydrogen phosphate
SMILESCCOCC=COP(=O)(O)O
InChIInChI=1S/C5H11O5P/c1-2-9-4-3-5-10-11(6,7)8/h3,5H,2,4H2,1H3,(H2,6,7,8)
InChIKeyJHKQKOSBBHJHER-UHFFFAOYSA-N
MW182.11 g/mol
LogP0.65
Rot. Bonds5

About 3-ethoxyprop-1-enyl dihydrogen phosphate

3-ethoxyprop-1-enyl dihydrogen phosphate (PubChem CID 57209316) has the molecular formula C5H11O5P and a molecular weight of 182.11 g/mol. Its IUPAC name is 3-ethoxyprop-1-enyl dihydrogen phosphate.

Molecular Properties

Compound Name3-ethoxyprop-1-enyl dihydrogen phosphate
PubChem CID57209316
Molecular FormulaC5H11O5P
Molecular Weight182.11 g/mol
Exact Mass182.03
IUPAC Name3-ethoxyprop-1-enyl dihydrogen phosphate
SMILESCCOCC=COP(=O)(O)O
InChIInChI=1S/C5H11O5P/c1-2-9-4-3-5-10-11(6,7)8/h3,5H,2,4H2,1H3,(H2,6,7,8)
InChIKeyJHKQKOSBBHJHER-UHFFFAOYSA-N
XLogP0.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.11
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxyprop-1-enyl dihydrogen phosphate?
The IUPAC name of 3-ethoxyprop-1-enyl dihydrogen phosphate (CID 57209316) is 3-ethoxyprop-1-enyl dihydrogen phosphate.
What is the SMILES notation for 3-ethoxyprop-1-enyl dihydrogen phosphate?
The canonical SMILES for 3-ethoxyprop-1-enyl dihydrogen phosphate is CCOCC=COP(=O)(O)O.
What is the InChIKey of 3-ethoxyprop-1-enyl dihydrogen phosphate?
The InChIKey is JHKQKOSBBHJHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O5P/c1-2-9-4-3-5-10-11(6,7)8/h3,5H,2,4H2,1H3,(H2,6,7,8).
What are the key properties of 3-ethoxyprop-1-enyl dihydrogen phosphate?
3-ethoxyprop-1-enyl dihydrogen phosphate has a molecular weight of 182.11 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxyprop-1-enyl dihydrogen phosphate is sourced from PubChem (CID 57209316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).