[(E)-3-methylpent-2-enyl] dihydrogen phosphate

C6H13O4P — CID 131800957

IUPAC[(E)-3-methylpent-2-enyl] dihydrogen phosphate
SMILESCC/C(C)=C/COP(=O)(O)O
InChIInChI=1S/C6H13O4P/c1-3-6(2)4-5-10-11(7,8)9/h4H,3,5H2,1-2H3,(H2,7,8,9)/b6-4+
InChIKeyQILLIOKZZZRJMQ-GQCTYLIASA-N
MW180.14 g/mol
LogP1.45
Rot. Bonds4

About [(E)-3-methylpent-2-enyl] dihydrogen phosphate

[(E)-3-methylpent-2-enyl] dihydrogen phosphate (PubChem CID 131800957) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is [(E)-3-methylpent-2-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(E)-3-methylpent-2-enyl] dihydrogen phosphate
PubChem CID131800957
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name[(E)-3-methylpent-2-enyl] dihydrogen phosphate
SMILESCC/C(C)=C/COP(=O)(O)O
InChIInChI=1S/C6H13O4P/c1-3-6(2)4-5-10-11(7,8)9/h4H,3,5H2,1-2H3,(H2,7,8,9)/b6-4+
InChIKeyQILLIOKZZZRJMQ-GQCTYLIASA-N
XLogP1.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.45
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'}

Analyze [(E)-3-methylpent-2-enyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methylpent-2-enyl] dihydrogen phosphate?
The IUPAC name of [(E)-3-methylpent-2-enyl] dihydrogen phosphate (CID 131800957) is [(E)-3-methylpent-2-enyl] dihydrogen phosphate.
What is the SMILES notation for [(E)-3-methylpent-2-enyl] dihydrogen phosphate?
The canonical SMILES for [(E)-3-methylpent-2-enyl] dihydrogen phosphate is CC/C(C)=C/COP(=O)(O)O.
What is the InChIKey of [(E)-3-methylpent-2-enyl] dihydrogen phosphate?
The InChIKey is QILLIOKZZZRJMQ-GQCTYLIASA-N. The full InChI is InChI=1S/C6H13O4P/c1-3-6(2)4-5-10-11(7,8)9/h4H,3,5H2,1-2H3,(H2,7,8,9)/b6-4+.
What are the key properties of [(E)-3-methylpent-2-enyl] dihydrogen phosphate?
[(E)-3-methylpent-2-enyl] dihydrogen phosphate has a molecular weight of 180.14 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylpent-2-enyl] dihydrogen phosphate is sourced from PubChem (CID 131800957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).