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

C18H36O7P2 — CID 127049707

IUPAC[(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate
SMILESCCCCCCCCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C18H36O7P2/c1-4-5-6-7-8-9-10-12-17(2)13-11-14-18(3)15-16-24-27(22,23)25-26(19,20)21/h13,15H,4-12,14,16H2,1-3H3,(H,22,23)(H2,19,20,21)/b17-13+,18-15+
InChIKeyWEKTVDQCYLRIEP-YUIMGRLZSA-N
MW426.43 g/mol
LogP6.03
Rot. Bonds16

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

[(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate (PubChem CID 127049707) has the molecular formula C18H36O7P2 and a molecular weight of 426.43 g/mol. Its IUPAC name is [(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate
PubChem CID127049707
Molecular FormulaC18H36O7P2
Molecular Weight426.43 g/mol
Exact Mass426.19
IUPAC Name[(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate
SMILESCCCCCCCCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C18H36O7P2/c1-4-5-6-7-8-9-10-12-17(2)13-11-14-18(3)15-16-24-27(22,23)25-26(19,20)21/h13,15H,4-12,14,16H2,1-3H3,(H,22,23)(H2,19,20,21)/b17-13+,18-15+
InChIKeyWEKTVDQCYLRIEP-YUIMGRLZSA-N
XLogP6.03
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 56.03
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-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate (CID 127049707) is [(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate is CCCCCCCCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate?
The InChIKey is WEKTVDQCYLRIEP-YUIMGRLZSA-N. The full InChI is InChI=1S/C18H36O7P2/c1-4-5-6-7-8-9-10-12-17(2)13-11-14-18(3)15-16-24-27(22,23)25-26(19,20)21/h13,15H,4-12,14,16H2,1-3H3,(H,22,23)(H2,19,20,21)/b17-13+,18-15+.
What are the key properties of [(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate?
[(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate has a molecular weight of 426.43 g/mol, XLogP of 6.03, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7-dimethylhexadeca-2,6-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 127049707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).