phosphono 2-propoxypropanoate

C6H13O6P — CID 56633691

IUPACphosphono 2-propoxypropanoate
SMILESCCCOC(C)C(=O)OP(=O)(O)O
InChIInChI=1S/C6H13O6P/c1-3-4-11-5(2)6(7)12-13(8,9)10/h5H,3-4H2,1-2H3,(H2,8,9,10)
InChIKeyCJXIEYQPZDYRHG-UHFFFAOYSA-N
MW212.14 g/mol
LogP0.44
Rot. Bonds5

About phosphono 2-propoxypropanoate

phosphono 2-propoxypropanoate (PubChem CID 56633691) has the molecular formula C6H13O6P and a molecular weight of 212.14 g/mol. Its IUPAC name is phosphono 2-propoxypropanoate.

Molecular Properties

Compound Namephosphono 2-propoxypropanoate
PubChem CID56633691
Molecular FormulaC6H13O6P
Molecular Weight212.14 g/mol
Exact Mass212.04
IUPAC Namephosphono 2-propoxypropanoate
SMILESCCCOC(C)C(=O)OP(=O)(O)O
InChIInChI=1S/C6H13O6P/c1-3-4-11-5(2)6(7)12-13(8,9)10/h5H,3-4H2,1-2H3,(H2,8,9,10)
InChIKeyCJXIEYQPZDYRHG-UHFFFAOYSA-N
XLogP0.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl dihydrogen phosphate;urea
CID 88818408
[2-(ethoxymethoxy)-2-oxoethyl] 2-propoxypropanoate
CID 161302432
ethyl 2-nonoxypropanoate
CID 88680880
methyl 2-(2-hydroxyethoxy)propanoate
CID 15099863
phosphono 2-amino-3-hydroxybutanoate
CID 23421193
1-phenoxypropan-2-yl 2-propoxypropanoate
CID 173394224
tert-butyl 2-(2-propoxyethoxy)propanoate
CID 66338102
phosphono 2,2-dihydroxyacetate
CID 18352457
1-ethoxyethyl 1-propoxyethyl hydrogen phosphate
CID 126505914
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
phosphono butanoate
CID 266

Frequently Asked Questions

What is the IUPAC name of phosphono 2-propoxypropanoate?
The IUPAC name of phosphono 2-propoxypropanoate (CID 56633691) is phosphono 2-propoxypropanoate.
What is the SMILES notation for phosphono 2-propoxypropanoate?
The canonical SMILES for phosphono 2-propoxypropanoate is CCCOC(C)C(=O)OP(=O)(O)O.
What is the InChIKey of phosphono 2-propoxypropanoate?
The InChIKey is CJXIEYQPZDYRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O6P/c1-3-4-11-5(2)6(7)12-13(8,9)10/h5H,3-4H2,1-2H3,(H2,8,9,10).
What are the key properties of phosphono 2-propoxypropanoate?
phosphono 2-propoxypropanoate has a molecular weight of 212.14 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 2-propoxypropanoate is sourced from PubChem (CID 56633691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).