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

C7H14O7P2 — CID 155532808

IUPAC[(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate
SMILESC/C=C/C=C(\C)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C7H14O7P2/c1-3-4-5-7(2)6-13-16(11,12)14-15(8,9)10/h3-5H,6H2,1-2H3,(H,11,12)(H2,8,9,10)/b4-3+,7-5+
InChIKeyJCWUQCJMIKBTMU-BDWKERMESA-N
MW272.13 g/mol
LogP1.74
Rot. Bonds6

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

[(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate (PubChem CID 155532808) has the molecular formula C7H14O7P2 and a molecular weight of 272.13 g/mol. Its IUPAC name is [(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate
PubChem CID155532808
Molecular FormulaC7H14O7P2
Molecular Weight272.13 g/mol
Exact Mass272.02
IUPAC Name[(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate
SMILESC/C=C/C=C(\C)COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C7H14O7P2/c1-3-4-5-7(2)6-13-16(11,12)14-15(8,9)10/h3-5H,6H2,1-2H3,(H,11,12)(H2,8,9,10)/b4-3+,7-5+
InChIKeyJCWUQCJMIKBTMU-BDWKERMESA-N
XLogP1.74
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 51.74
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate (CID 155532808) is [(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate is C/C=C/C=C(\C)COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate?
The InChIKey is JCWUQCJMIKBTMU-BDWKERMESA-N. The full InChI is InChI=1S/C7H14O7P2/c1-3-4-5-7(2)6-13-16(11,12)14-15(8,9)10/h3-5H,6H2,1-2H3,(H,11,12)(H2,8,9,10)/b4-3+,7-5+.
What are the key properties of [(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate?
[(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate has a molecular weight of 272.13 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-2-methylhexa-2,4-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 155532808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).