2-oxobutyl dihydrogen phosphate

C4H9O5P — CID 57029304

IUPAC2-oxobutyl dihydrogen phosphate
SMILESCCC(=O)COP(=O)(O)O
InChIInChI=1S/C4H9O5P/c1-2-4(5)3-9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)
InChIKeyKIGFFVJWFQSKAW-UHFFFAOYSA-N
MW168.08 g/mol
LogP0.07
Rot. Bonds4

About 2-oxobutyl dihydrogen phosphate

2-oxobutyl dihydrogen phosphate (PubChem CID 57029304) has the molecular formula C4H9O5P and a molecular weight of 168.08 g/mol. Its IUPAC name is 2-oxobutyl dihydrogen phosphate.

Molecular Properties

Compound Name2-oxobutyl dihydrogen phosphate
PubChem CID57029304
Molecular FormulaC4H9O5P
Molecular Weight168.08 g/mol
Exact Mass168.02
IUPAC Name2-oxobutyl dihydrogen phosphate
SMILESCCC(=O)COP(=O)(O)O
InChIInChI=1S/C4H9O5P/c1-2-4(5)3-9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)
InChIKeyKIGFFVJWFQSKAW-UHFFFAOYSA-N
XLogP0.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.08
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydrogen peroxide;(3-hydroxy-2-oxopropyl) dihydrogen phosphate
CID 174800501
ethyl 3-oxo-4-phosphonooxybutanoate
CID 132515992
lithium;hydride;(3-hydroxy-2-oxopropyl) dihydrogen phosphate
CID 175521798
methyl 4-oxo-5-phosphonooxypentanoate
CID 132838497
acetyl 2-phosphonooxyacetate
CID 57099286
[2-(diethylamino)-2-oxoethyl] dihydrogen phosphate
CID 21278716
2-phosphonooxyacetate
CID 20849060
alumane;ethyl dihydrogen phosphate
CID 173113989
[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
alumane;tris(ethyl dihydrogen phosphate)
CID 173189565
azane;bis(ethyl dihydrogen phosphate)
CID 174611775
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445

Frequently Asked Questions

What is the IUPAC name of 2-oxobutyl dihydrogen phosphate?
The IUPAC name of 2-oxobutyl dihydrogen phosphate (CID 57029304) is 2-oxobutyl dihydrogen phosphate.
What is the SMILES notation for 2-oxobutyl dihydrogen phosphate?
The canonical SMILES for 2-oxobutyl dihydrogen phosphate is CCC(=O)COP(=O)(O)O.
What is the InChIKey of 2-oxobutyl dihydrogen phosphate?
The InChIKey is KIGFFVJWFQSKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O5P/c1-2-4(5)3-9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8).
What are the key properties of 2-oxobutyl dihydrogen phosphate?
2-oxobutyl dihydrogen phosphate has a molecular weight of 168.08 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutyl dihydrogen phosphate is sourced from PubChem (CID 57029304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).