[(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

C17H30O7P2 — CID 10294864

IUPAC[(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESC=CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H30O7P2/c1-5-8-17(12-7-11-16(4)10-6-9-15(2)3)13-14-23-26(21,22)24-25(18,19)20/h5,9,11,13H,1,6-8,10,12,14H2,2-4H3,(H,21,22)(H2,18,19,20)/b16-11+,17-13+
InChIKeyPZTKNWVDWLMZOI-IUBLYSDUSA-N
MW408.37 g/mol
LogP5.19
Rot. Bonds13

About [(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

[(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (PubChem CID 10294864) has the molecular formula C17H30O7P2 and a molecular weight of 408.37 g/mol. Its IUPAC name is [(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
PubChem CID10294864
Molecular FormulaC17H30O7P2
Molecular Weight408.37 g/mol
Exact Mass408.15
IUPAC Name[(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESC=CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H30O7P2/c1-5-8-17(12-7-11-16(4)10-6-9-15(2)3)13-14-23-26(21,22)24-25(18,19)20/h5,9,11,13H,1,6-8,10,12,14H2,2-4H3,(H,21,22)(H2,18,19,20)/b16-11+,17-13+
InChIKeyPZTKNWVDWLMZOI-IUBLYSDUSA-N
XLogP5.19
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 55.19
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (CID 10294864) is [(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is C=CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The InChIKey is PZTKNWVDWLMZOI-IUBLYSDUSA-N. The full InChI is InChI=1S/C17H30O7P2/c1-5-8-17(12-7-11-16(4)10-6-9-15(2)3)13-14-23-26(21,22)24-25(18,19)20/h5,9,11,13H,1,6-8,10,12,14H2,2-4H3,(H,21,22)(H2,18,19,20)/b16-11+,17-13+.
What are the key properties of [(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
[(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate has a molecular weight of 408.37 g/mol, XLogP of 5.19, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6E)-7,11-dimethyl-3-prop-2-enyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 10294864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).