[(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

C16H28O7P2 — CID 10949255

IUPAC[(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESC=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O7P2/c1-5-16(11-7-10-15(4)9-6-8-14(2)3)12-13-22-25(20,21)23-24(17,18)19/h5,8,10,12H,1,6-7,9,11,13H2,2-4H3,(H,20,21)(H2,17,18,19)/b15-10+,16-12+
InChIKeyVLCGYUMYXVRSKX-NCZFFCEISA-N
MW394.34 g/mol
LogP4.80
Rot. Bonds12

About [(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

[(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (PubChem CID 10949255) has the molecular formula C16H28O7P2 and a molecular weight of 394.34 g/mol. Its IUPAC name is [(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
PubChem CID10949255
Molecular FormulaC16H28O7P2
Molecular Weight394.34 g/mol
Exact Mass394.13
IUPAC Name[(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESC=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O7P2/c1-5-16(11-7-10-15(4)9-6-8-14(2)3)12-13-22-25(20,21)23-24(17,18)19/h5,8,10,12H,1,6-7,9,11,13H2,2-4H3,(H,20,21)(H2,17,18,19)/b15-10+,16-12+
InChIKeyVLCGYUMYXVRSKX-NCZFFCEISA-N
XLogP4.80
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (CID 10949255) is [(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is C=C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The InChIKey is VLCGYUMYXVRSKX-NCZFFCEISA-N. The full InChI is InChI=1S/C16H28O7P2/c1-5-16(11-7-10-15(4)9-6-8-14(2)3)12-13-22-25(20,21)23-24(17,18)19/h5,8,10,12H,1,6-7,9,11,13H2,2-4H3,(H,20,21)(H2,17,18,19)/b15-10+,16-12+.
What are the key properties of [(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
[(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate has a molecular weight of 394.34 g/mol, XLogP of 4.80, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6E)-3-ethenyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 10949255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).