4-oxobutan-2-yl phosphono hydrogen phosphate

C4H10O8P2 — CID 141081747

IUPAC4-oxobutan-2-yl phosphono hydrogen phosphate
SMILESCC(CC=O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H10O8P2/c1-4(2-3-5)11-14(9,10)12-13(6,7)8/h3-4H,2H2,1H3,(H,9,10)(H2,6,7,8)
InChIKeyMOZBHQLRARHGTN-UHFFFAOYSA-N
MW248.06 g/mol
LogP0.19
Rot. Bonds6

About 4-oxobutan-2-yl phosphono hydrogen phosphate

4-oxobutan-2-yl phosphono hydrogen phosphate (PubChem CID 141081747) has the molecular formula C4H10O8P2 and a molecular weight of 248.06 g/mol. Its IUPAC name is 4-oxobutan-2-yl phosphono hydrogen phosphate.

Molecular Properties

Compound Name4-oxobutan-2-yl phosphono hydrogen phosphate
PubChem CID141081747
Molecular FormulaC4H10O8P2
Molecular Weight248.06 g/mol
Exact Mass247.99
IUPAC Name4-oxobutan-2-yl phosphono hydrogen phosphate
SMILESCC(CC=O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H10O8P2/c1-4(2-3-5)11-14(9,10)12-13(6,7)8/h3-4H,2H2,1H3,(H,9,10)(H2,6,7,8)
InChIKeyMOZBHQLRARHGTN-UHFFFAOYSA-N
XLogP0.19
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.06
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate
CID 59471512
[1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57267025
1,2-diaminopropyl phosphono hydrogen phosphate
CID 118556685
[hydroxy-[2-hydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]phosphoryl] phosphono hydrogen phosphate
CID 173223866
ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate
CID 161098585
11-(oxiran-2-yl)undecan-2-yl phosphono hydrogen phosphate
CID 87559684
3-methylpent-4-enyl phosphono hydrogen phosphate
CID 101387104
[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate
CID 139957076
1-(diethylamino)propyl phosphono hydrogen phosphate
CID 139908070
[hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate
CID 59471498
CID 170843855
CID 170843855
hexapotassium bis(diphosphono hydrogen phosphate)
CID 170923258

Frequently Asked Questions

What is the IUPAC name of 4-oxobutan-2-yl phosphono hydrogen phosphate?
The IUPAC name of 4-oxobutan-2-yl phosphono hydrogen phosphate (CID 141081747) is 4-oxobutan-2-yl phosphono hydrogen phosphate.
What is the SMILES notation for 4-oxobutan-2-yl phosphono hydrogen phosphate?
The canonical SMILES for 4-oxobutan-2-yl phosphono hydrogen phosphate is CC(CC=O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 4-oxobutan-2-yl phosphono hydrogen phosphate?
The InChIKey is MOZBHQLRARHGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O8P2/c1-4(2-3-5)11-14(9,10)12-13(6,7)8/h3-4H,2H2,1H3,(H,9,10)(H2,6,7,8).
What are the key properties of 4-oxobutan-2-yl phosphono hydrogen phosphate?
4-oxobutan-2-yl phosphono hydrogen phosphate has a molecular weight of 248.06 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxobutan-2-yl phosphono hydrogen phosphate is sourced from PubChem (CID 141081747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).