3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate

C5H16O14P4 — CID 87590425

IUPAC3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
SMILESCC(C)=CCOP(=O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O7P2.H4O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;1-8(2,3)7-9(4,5)6/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8);(H2,1,2,3)(H2,4,5,6)
InChIKeyOLCKYWFTQKYZIK-UHFFFAOYSA-N
MW424.07 g/mol
LogP0.37
Rot. Bonds7

About 3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate

3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate (PubChem CID 87590425) has the molecular formula C5H16O14P4 and a molecular weight of 424.07 g/mol. Its IUPAC name is 3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
PubChem CID87590425
Molecular FormulaC5H16O14P4
Molecular Weight424.07 g/mol
Exact Mass423.95
IUPAC Name3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
SMILESCC(C)=CCOP(=O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O7P2.H4O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;1-8(2,3)7-9(4,5)6/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8);(H2,1,2,3)(H2,4,5,6)
InChIKeyOLCKYWFTQKYZIK-UHFFFAOYSA-N
XLogP0.37
TPSA237.58 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.07
LogP ≤ 50.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate
CID 146257613
phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714
[(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
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
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphono hydrogen phosphate
CID 5462210
(3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate
CID 71361642
[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate
CID 70680577
azane;phosphono [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
CID 71299734

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate?
The IUPAC name of 3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate (CID 87590425) is 3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate.
What is the SMILES notation for 3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate?
The canonical SMILES for 3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate is CC(C)=CCOP(=O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate?
The InChIKey is OLCKYWFTQKYZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O7P2.H4O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;1-8(2,3)7-9(4,5)6/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8);(H2,1,2,3)(H2,4,5,6).
What are the key properties of 3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate?
3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate has a molecular weight of 424.07 g/mol, XLogP of 0.37, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate is sourced from PubChem (CID 87590425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).