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

C10H23O11P3 — CID 146257613

IUPAC3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate
SMILESCC(C)=CCOP(=O)(O)O.CC(C)=CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O7P2.C5H11O4P/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8);3H,4H2,1-2H3,(H2,6,7,8)
InChIKeyDNCOAOPDLCEBOS-UHFFFAOYSA-N
MW412.21 g/mol
LogP2.24
Rot. Bonds8

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

3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate (PubChem CID 146257613) has the molecular formula C10H23O11P3 and a molecular weight of 412.21 g/mol. Its IUPAC name is 3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate
PubChem CID146257613
Molecular FormulaC10H23O11P3
Molecular Weight412.21 g/mol
Exact Mass412.05
IUPAC Name3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate
SMILESCC(C)=CCOP(=O)(O)O.CC(C)=CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H12O7P2.C5H11O4P/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8);3H,4H2,1-2H3,(H2,6,7,8)
InChIKeyDNCOAOPDLCEBOS-UHFFFAOYSA-N
XLogP2.24
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 87590425
3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid
CID 174360920
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
[(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
[(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
phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
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
[(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

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate?
The IUPAC name of 3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate (CID 146257613) is 3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate.
What is the SMILES notation for 3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate?
The canonical SMILES for 3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate is CC(C)=CCOP(=O)(O)O.CC(C)=CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate?
The InChIKey is DNCOAOPDLCEBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O7P2.C5H11O4P/c1-5(2)3-4-11-14(9,10)12-13(6,7)8;1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8);3H,4H2,1-2H3,(H2,6,7,8).
What are the key properties of 3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate?
3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate has a molecular weight of 412.21 g/mol, XLogP of 2.24, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate is sourced from PubChem (CID 146257613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).