[(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate

C16H32O7P2 — CID 127049368

IUPAC[(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate
SMILESCCCCCCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C16H32O7P2/c1-4-5-6-7-8-10-15(2)11-9-12-16(3)13-14-22-25(20,21)23-24(17,18)19/h11,13H,4-10,12,14H2,1-3H3,(H,20,21)(H2,17,18,19)/b15-11+,16-13+
InChIKeyLMEZFDYCIQPMDD-NWFDBUFXSA-N
MW398.37 g/mol
LogP5.25
Rot. Bonds14

About [(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate

[(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate (PubChem CID 127049368) has the molecular formula C16H32O7P2 and a molecular weight of 398.37 g/mol. Its IUPAC name is [(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate
PubChem CID127049368
Molecular FormulaC16H32O7P2
Molecular Weight398.37 g/mol
Exact Mass398.16
IUPAC Name[(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate
SMILESCCCCCCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C16H32O7P2/c1-4-5-6-7-8-10-15(2)11-9-12-16(3)13-14-22-25(20,21)23-24(17,18)19/h11,13H,4-10,12,14H2,1-3H3,(H,20,21)(H2,17,18,19)/b15-11+,16-13+
InChIKeyLMEZFDYCIQPMDD-NWFDBUFXSA-N
XLogP5.25
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate (CID 127049368) is [(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate is CCCCCCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate?
The InChIKey is LMEZFDYCIQPMDD-NWFDBUFXSA-N. The full InChI is InChI=1S/C16H32O7P2/c1-4-5-6-7-8-10-15(2)11-9-12-16(3)13-14-22-25(20,21)23-24(17,18)19/h11,13H,4-10,12,14H2,1-3H3,(H,20,21)(H2,17,18,19)/b15-11+,16-13+.
What are the key properties of [(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate?
[(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate has a molecular weight of 398.37 g/mol, XLogP of 5.25, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7-dimethyltetradeca-2,6-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 127049368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).