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

C17H36O7P2 — CID 127049366

IUPAC[(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate
SMILESCCCCCCCCCCCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C17H36O7P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-23-26(21,22)24-25(18,19)20/h15H,3-14,16H2,1-2H3,(H,21,22)(H2,18,19,20)/b17-15+
InChIKeyDPXNBKBADZWTAN-BMRADRMJSA-N
MW414.42 g/mol
LogP5.86
Rot. Bonds17

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

[(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate (PubChem CID 127049366) has the molecular formula C17H36O7P2 and a molecular weight of 414.42 g/mol. Its IUPAC name is [(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate
PubChem CID127049366
Molecular FormulaC17H36O7P2
Molecular Weight414.42 g/mol
Exact Mass414.19
IUPAC Name[(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate
SMILESCCCCCCCCCCCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C17H36O7P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-23-26(21,22)24-25(18,19)20/h15H,3-14,16H2,1-2H3,(H,21,22)(H2,18,19,20)/b17-15+
InChIKeyDPXNBKBADZWTAN-BMRADRMJSA-N
XLogP5.86
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.86
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-methylhexadec-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate (CID 127049366) is [(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate is CCCCCCCCCCCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate?
The InChIKey is DPXNBKBADZWTAN-BMRADRMJSA-N. The full InChI is InChI=1S/C17H36O7P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-23-26(21,22)24-25(18,19)20/h15H,3-14,16H2,1-2H3,(H,21,22)(H2,18,19,20)/b17-15+.
What are the key properties of [(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate?
[(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate has a molecular weight of 414.42 g/mol, XLogP of 5.86, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylhexadec-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 127049366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).