prop-1-ynyl dihydrogen phosphate

C3H5O4P — CID 57426476

IUPACprop-1-ynyl dihydrogen phosphate
SMILESCC#COP(=O)(O)O
InChIInChI=1S/C3H5O4P/c1-2-3-7-8(4,5)6/h1H3,(H2,4,5,6)
InChIKeyOSOBRNLAUDAQKA-UHFFFAOYSA-N
MW136.04 g/mol
LogP0.08
Rot. Bonds1

About prop-1-ynyl dihydrogen phosphate

prop-1-ynyl dihydrogen phosphate (PubChem CID 57426476) has the molecular formula C3H5O4P and a molecular weight of 136.04 g/mol. Its IUPAC name is prop-1-ynyl dihydrogen phosphate.

Molecular Properties

Compound Nameprop-1-ynyl dihydrogen phosphate
PubChem CID57426476
Molecular FormulaC3H5O4P
Molecular Weight136.04 g/mol
Exact Mass135.99
IUPAC Nameprop-1-ynyl dihydrogen phosphate
SMILESCC#COP(=O)(O)O
InChIInChI=1S/C3H5O4P/c1-2-3-7-8(4,5)6/h1H3,(H2,4,5,6)
InChIKeyOSOBRNLAUDAQKA-UHFFFAOYSA-N
XLogP0.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.04
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 71300541
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CID 22320969

Frequently Asked Questions

What is the IUPAC name of prop-1-ynyl dihydrogen phosphate?
The IUPAC name of prop-1-ynyl dihydrogen phosphate (CID 57426476) is prop-1-ynyl dihydrogen phosphate.
What is the SMILES notation for prop-1-ynyl dihydrogen phosphate?
The canonical SMILES for prop-1-ynyl dihydrogen phosphate is CC#COP(=O)(O)O.
What is the InChIKey of prop-1-ynyl dihydrogen phosphate?
The InChIKey is OSOBRNLAUDAQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5O4P/c1-2-3-7-8(4,5)6/h1H3,(H2,4,5,6).
What are the key properties of prop-1-ynyl dihydrogen phosphate?
prop-1-ynyl dihydrogen phosphate has a molecular weight of 136.04 g/mol, XLogP of 0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ynyl dihydrogen phosphate is sourced from PubChem (CID 57426476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).