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

C14H26O7P2 — CID 15818142

IUPAC[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C14H26O7P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-20-23(18,19)21-22(15,16)17/h5,7,9-10H,4,6,8,11-12H2,1-3H3,(H,18,19)(H2,15,16,17)/b7-5+,14-10+
InChIKeyAFSHNJXUHHFZPQ-XOBXVUKQSA-N
MW368.30 g/mol
LogP4.24
Rot. Bonds11

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

[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (PubChem CID 15818142) has the molecular formula C14H26O7P2 and a molecular weight of 368.30 g/mol. Its IUPAC name is [(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
PubChem CID15818142
Molecular FormulaC14H26O7P2
Molecular Weight368.30 g/mol
Exact Mass368.12
IUPAC Name[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C14H26O7P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-20-23(18,19)21-22(15,16)17/h5,7,9-10H,4,6,8,11-12H2,1-3H3,(H,18,19)(H2,15,16,17)/b7-5+,14-10+
InChIKeyAFSHNJXUHHFZPQ-XOBXVUKQSA-N
XLogP4.24
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.24
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)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (CID 15818142) is [(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is CC(C)=CCC/C(C)=C/CC/C=C/COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The InChIKey is AFSHNJXUHHFZPQ-XOBXVUKQSA-N. The full InChI is InChI=1S/C14H26O7P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-20-23(18,19)21-22(15,16)17/h5,7,9-10H,4,6,8,11-12H2,1-3H3,(H,18,19)(H2,15,16,17)/b7-5+,14-10+.
What are the key properties of [(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
[(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate has a molecular weight of 368.30 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 15818142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).