[(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate

C6H12O7P2 — CID 155537247

IUPAC[(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate
SMILESC=C/C=C(\C)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H12O7P2/c1-3-4-6(2)5-12-15(10,11)13-14(7,8)9/h3-4H,1,5H2,2H3,(H,10,11)(H2,7,8,9)/b6-4+
InChIKeyNBMGZHXQLTZGOP-GQCTYLIASA-N
MW258.10 g/mol
LogP1.35
Rot. Bonds6

About [(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate

[(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate (PubChem CID 155537247) has the molecular formula C6H12O7P2 and a molecular weight of 258.10 g/mol. Its IUPAC name is [(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate
PubChem CID155537247
Molecular FormulaC6H12O7P2
Molecular Weight258.10 g/mol
Exact Mass258.01
IUPAC Name[(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate
SMILESC=C/C=C(\C)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H12O7P2/c1-3-4-6(2)5-12-15(10,11)13-14(7,8)9/h3-4H,1,5H2,2H3,(H,10,11)(H2,7,8,9)/b6-4+
InChIKeyNBMGZHXQLTZGOP-GQCTYLIASA-N
XLogP1.35
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen 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 [(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate (CID 155537247) is [(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate is C=C/C=C(\C)COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate?
The InChIKey is NBMGZHXQLTZGOP-GQCTYLIASA-N. The full InChI is InChI=1S/C6H12O7P2/c1-3-4-6(2)5-12-15(10,11)13-14(7,8)9/h3-4H,1,5H2,2H3,(H,10,11)(H2,7,8,9)/b6-4+.
What are the key properties of [(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate?
[(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate has a molecular weight of 258.10 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-methylpenta-2,4-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 155537247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).