propan-2-yl dihydrogen phosphate

C3H9O4P — CID 15391

IUPACpropan-2-yl dihydrogen phosphate
SMILESCC(C)OP(=O)(O)O
InChIInChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)
InChIKeyQPPQHRDVPBTVEV-UHFFFAOYSA-N
MW140.07 g/mol
LogP0.50
Rot. Bonds2

About propan-2-yl dihydrogen phosphate

propan-2-yl dihydrogen phosphate (PubChem CID 15391) has the molecular formula C3H9O4P and a molecular weight of 140.07 g/mol. Its IUPAC name is propan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Namepropan-2-yl dihydrogen phosphate
PubChem CID15391
Molecular FormulaC3H9O4P
Molecular Weight140.07 g/mol
Exact Mass140.02
IUPAC Namepropan-2-yl dihydrogen phosphate
SMILESCC(C)OP(=O)(O)O
InChIInChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)
InChIKeyQPPQHRDVPBTVEV-UHFFFAOYSA-N
XLogP0.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.07
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl dihydrogen phosphate?
The IUPAC name of propan-2-yl dihydrogen phosphate (CID 15391) is propan-2-yl dihydrogen phosphate.
What is the SMILES notation for propan-2-yl dihydrogen phosphate?
The canonical SMILES for propan-2-yl dihydrogen phosphate is CC(C)OP(=O)(O)O.
What is the InChIKey of propan-2-yl dihydrogen phosphate?
The InChIKey is QPPQHRDVPBTVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6).
What are the key properties of propan-2-yl dihydrogen phosphate?
propan-2-yl dihydrogen phosphate has a molecular weight of 140.07 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl dihydrogen phosphate is sourced from PubChem (CID 15391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).