(3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate

C5H10O8P2 — CID 71361642

IUPAC(3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate
SMILESCC(C=O)=CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H10O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,4H,3H2,1H3,(H,10,11)(H2,7,8,9)
InChIKeyXWBOFXGOOQOHDW-UHFFFAOYSA-N
MW260.07 g/mol
LogP0.36
Rot. Bonds6

About (3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate

(3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate (PubChem CID 71361642) has the molecular formula C5H10O8P2 and a molecular weight of 260.07 g/mol. Its IUPAC name is (3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate.

Molecular Properties

Compound Name(3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate
PubChem CID71361642
Molecular FormulaC5H10O8P2
Molecular Weight260.07 g/mol
Exact Mass259.99
IUPAC Name(3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate
SMILESCC(C=O)=CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H10O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,4H,3H2,1H3,(H,10,11)(H2,7,8,9)
InChIKeyXWBOFXGOOQOHDW-UHFFFAOYSA-N
XLogP0.36
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.07
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
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3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate
CID 146257613
[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate
CID 70680577
3-methylhex-2-enyl phosphono hydrogen phosphate
CID 54044887
3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate
CID 91552244
3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl phosphono hydrogen phosphate
CID 57250072
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714
[(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate
CID 15765318
[(2E,6Z,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
CID 11320104
[(2E,6Z,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] phosphono hydrogen phosphate
CID 11285785
phosphono [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
CID 5280700
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate?
The IUPAC name of (3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate (CID 71361642) is (3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate.
What is the SMILES notation for (3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate?
The canonical SMILES for (3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate is CC(C=O)=CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of (3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate?
The InChIKey is XWBOFXGOOQOHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,4H,3H2,1H3,(H,10,11)(H2,7,8,9).
What are the key properties of (3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate?
(3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate has a molecular weight of 260.07 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate is sourced from PubChem (CID 71361642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).