2-methylpent-4-enyl dihydrogen phosphate

C6H13O4P — CID 87731856

IUPAC2-methylpent-4-enyl dihydrogen phosphate
SMILESC=CCC(C)COP(=O)(O)O
InChIInChI=1S/C6H13O4P/c1-3-4-6(2)5-10-11(7,8)9/h3,6H,1,4-5H2,2H3,(H2,7,8,9)
InChIKeyMENPTDSIMAEWED-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.31
Rot. Bonds5

About 2-methylpent-4-enyl dihydrogen phosphate

2-methylpent-4-enyl dihydrogen phosphate (PubChem CID 87731856) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is 2-methylpent-4-enyl dihydrogen phosphate.

Molecular Properties

Compound Name2-methylpent-4-enyl dihydrogen phosphate
PubChem CID87731856
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name2-methylpent-4-enyl dihydrogen phosphate
SMILESC=CCC(C)COP(=O)(O)O
InChIInChI=1S/C6H13O4P/c1-3-4-6(2)5-10-11(7,8)9/h3,6H,1,4-5H2,2H3,(H2,7,8,9)
InChIKeyMENPTDSIMAEWED-UHFFFAOYSA-N
XLogP1.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of 2-methylpent-4-enyl dihydrogen phosphate?
The IUPAC name of 2-methylpent-4-enyl dihydrogen phosphate (CID 87731856) is 2-methylpent-4-enyl dihydrogen phosphate.
What is the SMILES notation for 2-methylpent-4-enyl dihydrogen phosphate?
The canonical SMILES for 2-methylpent-4-enyl dihydrogen phosphate is C=CCC(C)COP(=O)(O)O.
What is the InChIKey of 2-methylpent-4-enyl dihydrogen phosphate?
The InChIKey is MENPTDSIMAEWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-3-4-6(2)5-10-11(7,8)9/h3,6H,1,4-5H2,2H3,(H2,7,8,9).
What are the key properties of 2-methylpent-4-enyl dihydrogen phosphate?
2-methylpent-4-enyl dihydrogen phosphate has a molecular weight of 180.14 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-4-enyl dihydrogen phosphate is sourced from PubChem (CID 87731856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).