sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate

C5H12NaO8P2+ — CID 46203910

IUPACsodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\CO)COP(=O)(O)OP(=O)(O)O.[Na+]
InChIInChI=1S/C5H12O8P2.Na/c1-5(2-3-6)4-12-15(10,11)13-14(7,8)9;/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9);/q;+1/b5-2+;
InChIKeyXJKLVGLITRONLC-DPZBITMOSA-N
MW285.08 g/mol
LogP-2.84
Rot. Bonds6

About sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate

sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate (PubChem CID 46203910) has the molecular formula C5H12NaO8P2+ and a molecular weight of 285.08 g/mol. Its IUPAC name is sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Namesodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
PubChem CID46203910
Molecular FormulaC5H12NaO8P2+
Molecular Weight285.08 g/mol
Exact Mass284.99
IUPAC Namesodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\CO)COP(=O)(O)OP(=O)(O)O.[Na+]
InChIInChI=1S/C5H12O8P2.Na/c1-5(2-3-6)4-12-15(10,11)13-14(7,8)9;/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9);/q;+1/b5-2+;
InChIKeyXJKLVGLITRONLC-DPZBITMOSA-N
XLogP-2.84
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 5-2.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium [(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 46203911
[(E)-4-amino-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 175247642
bis[(E)-4-hydroxy-2-methylbut-2-enoxy]phosphoryl bis[(E)-4-hydroxy-2-methylbut-2-enyl] phosphate
CID 87471449
[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate
CID 70680577
3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 87590425
3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate
CID 146257613
3-methylhex-2-enyl phosphono hydrogen phosphate
CID 54044887
(3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate
CID 71361642
[(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate
CID 102509629
phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
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
[(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

Frequently Asked Questions

What is the IUPAC name of sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate (CID 46203910) is sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate is C/C(=C\CO)COP(=O)(O)OP(=O)(O)O.[Na+].
What is the InChIKey of sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate?
The InChIKey is XJKLVGLITRONLC-DPZBITMOSA-N. The full InChI is InChI=1S/C5H12O8P2.Na/c1-5(2-3-6)4-12-15(10,11)13-14(7,8)9;/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9);/q;+1/b5-2+;.
What are the key properties of sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate?
sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate has a molecular weight of 285.08 g/mol, XLogP of -2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 46203910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).