[(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate

C6H14O8P2 — CID 25069166

IUPAC[(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\CCOP(=O)(O)OP(=O)(O)O)CO
InChIInChI=1S/C6H14O8P2/c1-6(5-7)3-2-4-13-16(11,12)14-15(8,9)10/h3,7H,2,4-5H2,1H3,(H,11,12)(H2,8,9,10)/b6-3+
InChIKeyNKEZFJKNNXIXRQ-ZZXKWVIFSA-N
MW276.12 g/mol
LogP0.54
Rot. Bonds7

About [(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate

[(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate (PubChem CID 25069166) has the molecular formula C6H14O8P2 and a molecular weight of 276.12 g/mol. Its IUPAC name is [(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate
PubChem CID25069166
Molecular FormulaC6H14O8P2
Molecular Weight276.12 g/mol
Exact Mass276.02
IUPAC Name[(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\CCOP(=O)(O)OP(=O)(O)O)CO
InChIInChI=1S/C6H14O8P2/c1-6(5-7)3-2-4-13-16(11,12)14-15(8,9)10/h3,7H,2,4-5H2,1H3,(H,11,12)(H2,8,9,10)/b6-3+
InChIKeyNKEZFJKNNXIXRQ-ZZXKWVIFSA-N
XLogP0.54
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate (CID 25069166) is [(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate is C/C(=C\CCOP(=O)(O)OP(=O)(O)O)CO.
What is the InChIKey of [(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate?
The InChIKey is NKEZFJKNNXIXRQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C6H14O8P2/c1-6(5-7)3-2-4-13-16(11,12)14-15(8,9)10/h3,7H,2,4-5H2,1H3,(H,11,12)(H2,8,9,10)/b6-3+.
What are the key properties of [(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate?
[(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate has a molecular weight of 276.12 g/mol, XLogP of 0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-hydroxy-4-methylpent-3-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 25069166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).