1-ethoxypropan-2-yl dihydrogen phosphate

C5H13O5P — CID 139431125

IUPAC1-ethoxypropan-2-yl dihydrogen phosphate
SMILESCCOCC(C)OP(=O)(O)O
InChIInChI=1S/C5H13O5P/c1-3-9-4-5(2)10-11(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)
InChIKeyVLQRXJWVKOTCHY-UHFFFAOYSA-N
MW184.13 g/mol
LogP0.52
Rot. Bonds5

About 1-ethoxypropan-2-yl dihydrogen phosphate

1-ethoxypropan-2-yl dihydrogen phosphate (PubChem CID 139431125) has the molecular formula C5H13O5P and a molecular weight of 184.13 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl dihydrogen phosphate
PubChem CID139431125
Molecular FormulaC5H13O5P
Molecular Weight184.13 g/mol
Exact Mass184.05
IUPAC Name1-ethoxypropan-2-yl dihydrogen phosphate
SMILESCCOCC(C)OP(=O)(O)O
InChIInChI=1S/C5H13O5P/c1-3-9-4-5(2)10-11(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)
InChIKeyVLQRXJWVKOTCHY-UHFFFAOYSA-N
XLogP0.52
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.13
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl dihydrogen phosphate?
The IUPAC name of 1-ethoxypropan-2-yl dihydrogen phosphate (CID 139431125) is 1-ethoxypropan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1-ethoxypropan-2-yl dihydrogen phosphate?
The canonical SMILES for 1-ethoxypropan-2-yl dihydrogen phosphate is CCOCC(C)OP(=O)(O)O.
What is the InChIKey of 1-ethoxypropan-2-yl dihydrogen phosphate?
The InChIKey is VLQRXJWVKOTCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O5P/c1-3-9-4-5(2)10-11(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8).
What are the key properties of 1-ethoxypropan-2-yl dihydrogen phosphate?
1-ethoxypropan-2-yl dihydrogen phosphate has a molecular weight of 184.13 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-2-yl dihydrogen phosphate is sourced from PubChem (CID 139431125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).