[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate

C10H19O4P — CID 5280394

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/COP(=O)(O)O
InChIInChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b10-7+
InChIKeyFFOWJDCTFSWUMJ-JXMROGBWSA-N
MW234.23 g/mol
LogP2.79
Rot. Bonds6

About [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate

[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate (PubChem CID 5280394) has the molecular formula C10H19O4P and a molecular weight of 234.23 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate
PubChem CID5280394
Molecular FormulaC10H19O4P
Molecular Weight234.23 g/mol
Exact Mass234.10
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/COP(=O)(O)O
InChIInChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b10-7+
InChIKeyFFOWJDCTFSWUMJ-JXMROGBWSA-N
XLogP2.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.79
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 [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate (CID 5280394) is [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate is CC(C)=CCC/C(C)=C/COP(=O)(O)O.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate?
The InChIKey is FFOWJDCTFSWUMJ-JXMROGBWSA-N. The full InChI is InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b10-7+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate?
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate has a molecular weight of 234.23 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate is sourced from PubChem (CID 5280394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).