[(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate

C16H34O7P2 — CID 127052158

IUPAC[(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate
SMILESCCCCCCCCCCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C16H34O7P2/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-22-25(20,21)23-24(17,18)19/h14H,3-13,15H2,1-2H3,(H,20,21)(H2,17,18,19)/b16-14+
InChIKeyGDIPUDRDOOUFST-JQIJEIRASA-N
MW400.39 g/mol
LogP5.47
Rot. Bonds16

About [(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate

[(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate (PubChem CID 127052158) has the molecular formula C16H34O7P2 and a molecular weight of 400.39 g/mol. Its IUPAC name is [(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate
PubChem CID127052158
Molecular FormulaC16H34O7P2
Molecular Weight400.39 g/mol
Exact Mass400.18
IUPAC Name[(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate
SMILESCCCCCCCCCCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C16H34O7P2/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-22-25(20,21)23-24(17,18)19/h14H,3-13,15H2,1-2H3,(H,20,21)(H2,17,18,19)/b16-14+
InChIKeyGDIPUDRDOOUFST-JQIJEIRASA-N
XLogP5.47
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.47
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 [(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate (CID 127052158) is [(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate is CCCCCCCCCCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate?
The InChIKey is GDIPUDRDOOUFST-JQIJEIRASA-N. The full InChI is InChI=1S/C16H34O7P2/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-22-25(20,21)23-24(17,18)19/h14H,3-13,15H2,1-2H3,(H,20,21)(H2,17,18,19)/b16-14+.
What are the key properties of [(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate?
[(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate has a molecular weight of 400.39 g/mol, XLogP of 5.47, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylpentadec-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 127052158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).