[(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate

C17H34O7P2 — CID 127049708

IUPAC[(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCCCCCCCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C17H34O7P2/c1-16(2)12-10-8-6-4-5-7-9-11-13-17(3)14-15-23-26(21,22)24-25(18,19)20/h12,14H,4-11,13,15H2,1-3H3,(H,21,22)(H2,18,19,20)/b17-14+
InChIKeyDZNGETDNKXGZMI-SAPNQHFASA-N
MW412.40 g/mol
LogP5.64
Rot. Bonds15

About [(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate

[(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate (PubChem CID 127049708) has the molecular formula C17H34O7P2 and a molecular weight of 412.40 g/mol. Its IUPAC name is [(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate
PubChem CID127049708
Molecular FormulaC17H34O7P2
Molecular Weight412.40 g/mol
Exact Mass412.18
IUPAC Name[(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCCCCCCCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C17H34O7P2/c1-16(2)12-10-8-6-4-5-7-9-11-13-17(3)14-15-23-26(21,22)24-25(18,19)20/h12,14H,4-11,13,15H2,1-3H3,(H,21,22)(H2,18,19,20)/b17-14+
InChIKeyDZNGETDNKXGZMI-SAPNQHFASA-N
XLogP5.64
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 55.64
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)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate (CID 127049708) is [(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate is CC(C)=CCCCCCCCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate?
The InChIKey is DZNGETDNKXGZMI-SAPNQHFASA-N. The full InChI is InChI=1S/C17H34O7P2/c1-16(2)12-10-8-6-4-5-7-9-11-13-17(3)14-15-23-26(21,22)24-25(18,19)20/h12,14H,4-11,13,15H2,1-3H3,(H,21,22)(H2,18,19,20)/b17-14+.
What are the key properties of [(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate?
[(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate has a molecular weight of 412.40 g/mol, XLogP of 5.64, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,14-dimethylpentadeca-2,13-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 127049708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).