bis(tridec-12-enyl) hydrogen phosphate

C26H51O4P — CID 139565708

IUPACbis(tridec-12-enyl) hydrogen phosphate
SMILESC=CCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCC=C
InChIInChI=1S/C26H51O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-31(27,28)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-4H,1-2,5-26H2,(H,27,28)
InChIKeyKPZDQODCPBZFDL-UHFFFAOYSA-N
MW458.66 g/mol
LogP9.29
Rot. Bonds26

About bis(tridec-12-enyl) hydrogen phosphate

bis(tridec-12-enyl) hydrogen phosphate (PubChem CID 139565708) has the molecular formula C26H51O4P and a molecular weight of 458.66 g/mol. Its IUPAC name is bis(tridec-12-enyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(tridec-12-enyl) hydrogen phosphate
PubChem CID139565708
Molecular FormulaC26H51O4P
Molecular Weight458.66 g/mol
Exact Mass458.35
IUPAC Namebis(tridec-12-enyl) hydrogen phosphate
SMILESC=CCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCC=C
InChIInChI=1S/C26H51O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-31(27,28)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-4H,1-2,5-26H2,(H,27,28)
InChIKeyKPZDQODCPBZFDL-UHFFFAOYSA-N
XLogP9.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.66
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 bis(tridec-12-enyl) hydrogen phosphate?
The IUPAC name of bis(tridec-12-enyl) hydrogen phosphate (CID 139565708) is bis(tridec-12-enyl) hydrogen phosphate.
What is the SMILES notation for bis(tridec-12-enyl) hydrogen phosphate?
The canonical SMILES for bis(tridec-12-enyl) hydrogen phosphate is C=CCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCC=C.
What is the InChIKey of bis(tridec-12-enyl) hydrogen phosphate?
The InChIKey is KPZDQODCPBZFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-31(27,28)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-4H,1-2,5-26H2,(H,27,28).
What are the key properties of bis(tridec-12-enyl) hydrogen phosphate?
bis(tridec-12-enyl) hydrogen phosphate has a molecular weight of 458.66 g/mol, XLogP of 9.29, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tridec-12-enyl) hydrogen phosphate is sourced from PubChem (CID 139565708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).