3-methylbut-2-enyl dihydrogen phosphate

C5H11O4P — CID 10374782

IUPAC3-methylbut-2-enyl dihydrogen phosphate
SMILESCC(C)=CCOP(=O)(O)O
InChIInChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)
InChIKeyMQCJHQBRIPSIKA-UHFFFAOYSA-N
MW166.11 g/mol
LogP1.06
Rot. Bonds3

About 3-methylbut-2-enyl dihydrogen phosphate

3-methylbut-2-enyl dihydrogen phosphate (PubChem CID 10374782) has the molecular formula C5H11O4P and a molecular weight of 166.11 g/mol. Its IUPAC name is 3-methylbut-2-enyl dihydrogen phosphate.

Molecular Properties

Compound Name3-methylbut-2-enyl dihydrogen phosphate
PubChem CID10374782
Molecular FormulaC5H11O4P
Molecular Weight166.11 g/mol
Exact Mass166.04
IUPAC Name3-methylbut-2-enyl dihydrogen phosphate
SMILESCC(C)=CCOP(=O)(O)O
InChIInChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)
InChIKeyMQCJHQBRIPSIKA-UHFFFAOYSA-N
XLogP1.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.11
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dimethylallyl Pyrophosphate
CID 647
Diphosphoric acid, mono(3-methyl-2-butenyl) ester, ion(3-)
CID 15983958
[(E)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 24823437
3,3-Dimethylallyl phosphate
CID 18619099
[(Z)-but-2-enyl] phosphono hydrogen phosphate
CID 44363535
Crotyl phosphate
CID 6365393
[(Z)-4-hydroxy-2-methylbut-2-enyl] phosphono hydrogen phosphate
CID 11521781
Crotyl diphosphate
CID 15818139
[(Z)-but-2-enyl] dihydrogen phosphate
CID 44363368
2-Methylprop-2-enyl phosphono hydrogen phosphate
CID 154998361
[(E)-3-methylpent-2-enyl] phosphono hydrogen phosphate
CID 155516962
(2e)-4-Fluoro-3-Methylbut-2-En-1-Yl Trihydrogen Diphosphate
CID 15930150

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl dihydrogen phosphate?
The IUPAC name of 3-methylbut-2-enyl dihydrogen phosphate (CID 10374782) is 3-methylbut-2-enyl dihydrogen phosphate.
What is the SMILES notation for 3-methylbut-2-enyl dihydrogen phosphate?
The canonical SMILES for 3-methylbut-2-enyl dihydrogen phosphate is CC(C)=CCOP(=O)(O)O.
What is the InChIKey of 3-methylbut-2-enyl dihydrogen phosphate?
The InChIKey is MQCJHQBRIPSIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8).
What are the key properties of 3-methylbut-2-enyl dihydrogen phosphate?
3-methylbut-2-enyl dihydrogen phosphate has a molecular weight of 166.11 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl dihydrogen phosphate is sourced from PubChem (CID 10374782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).