[(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

C17H30O7P2 — CID 10319260

IUPAC[(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESC=C(C)/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H30O7P2/c1-14(2)8-6-9-16(5)10-7-11-17(15(3)4)12-13-23-26(21,22)24-25(18,19)20/h8,10,12H,3,6-7,9,11,13H2,1-2,4-5H3,(H,21,22)(H2,18,19,20)/b16-10+,17-12-
InChIKeyFNUXYNKOUPKEGG-BSTPEVQJSA-N
MW408.37 g/mol
LogP5.19
Rot. Bonds12

About [(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

[(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (PubChem CID 10319260) 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-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
PubChem CID10319260
Molecular FormulaC17H30O7P2
Molecular Weight408.37 g/mol
Exact Mass408.15
IUPAC Name[(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESC=C(C)/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H30O7P2/c1-14(2)8-6-9-16(5)10-7-11-17(15(3)4)12-13-23-26(21,22)24-25(18,19)20/h8,10,12H,3,6-7,9,11,13H2,1-2,4-5H3,(H,21,22)(H2,18,19,20)/b16-10+,17-12-
InChIKeyFNUXYNKOUPKEGG-BSTPEVQJSA-N
XLogP5.19
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (CID 10319260) is [(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is C=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)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The InChIKey is FNUXYNKOUPKEGG-BSTPEVQJSA-N. The full InChI is InChI=1S/C17H30O7P2/c1-14(2)8-6-9-16(5)10-7-11-17(15(3)4)12-13-23-26(21,22)24-25(18,19)20/h8,10,12H,3,6-7,9,11,13H2,1-2,4-5H3,(H,21,22)(H2,18,19,20)/b16-10+,17-12-.
What are the key properties of [(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
[(2Z,6E)-7,11-dimethyl-3-prop-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate has a molecular weight of 408.37 g/mol, XLogP of 5.19, 12 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-1-en-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 10319260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).