3-methylbut-2-enyl phosphate

C5H9O4P-2 — CID 18619099

IUPAC3-methylbut-2-enyl 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)/p-2
InChIKeyMQCJHQBRIPSIKA-UHFFFAOYSA-L
MW164.10 g/mol
LogP-0.20
Rot. Bonds3

About 3-methylbut-2-enyl phosphate

3-methylbut-2-enyl phosphate (PubChem CID 18619099) has the molecular formula C5H9O4P-2 and a molecular weight of 164.10 g/mol. Its IUPAC name is 3-methylbut-2-enyl phosphate.

Molecular Properties

Compound Name3-methylbut-2-enyl phosphate
PubChem CID18619099
Molecular FormulaC5H9O4P-2
Molecular Weight164.10 g/mol
Exact Mass164.02
IUPAC Name3-methylbut-2-enyl 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)/p-2
InChIKeyMQCJHQBRIPSIKA-UHFFFAOYSA-L
XLogP-0.20
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.10
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl phosphate?
The IUPAC name of 3-methylbut-2-enyl phosphate (CID 18619099) is 3-methylbut-2-enyl phosphate.
What is the SMILES notation for 3-methylbut-2-enyl phosphate?
The canonical SMILES for 3-methylbut-2-enyl phosphate is CC(C)=CCOP(=O)([O-])[O-].
What is the InChIKey of 3-methylbut-2-enyl phosphate?
The InChIKey is MQCJHQBRIPSIKA-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 3-methylbut-2-enyl phosphate?
3-methylbut-2-enyl phosphate has a molecular weight of 164.10 g/mol, XLogP of -0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl phosphate is sourced from PubChem (CID 18619099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).