[(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate

C27H55O4P — CID 6450430

IUPAC[(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate
SMILESCC(C)CCCCCCCCCCC/C=C/CCCCCCCOP(=O)(O)OCC(C)C
InChIInChI=1S/C27H55O4P/c1-26(2)23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-30-32(28,29)31-25-27(3)4/h8,10,26-27H,5-7,9,11-25H2,1-4H3,(H,28,29)/b10-8+
InChIKeyQJXOPYYXIPHODO-CSKARUKUSA-N
MW474.71 g/mol
LogP9.62
Rot. Bonds24

About [(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate

[(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate (PubChem CID 6450430) has the molecular formula C27H55O4P and a molecular weight of 474.71 g/mol. Its IUPAC name is [(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate.

Molecular Properties

Compound Name[(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate
PubChem CID6450430
Molecular FormulaC27H55O4P
Molecular Weight474.71 g/mol
Exact Mass474.38
IUPAC Name[(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate
SMILESCC(C)CCCCCCCCCCC/C=C/CCCCCCCOP(=O)(O)OCC(C)C
InChIInChI=1S/C27H55O4P/c1-26(2)23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-30-32(28,29)31-25-27(3)4/h8,10,26-27H,5-7,9,11-25H2,1-4H3,(H,28,29)/b10-8+
InChIKeyQJXOPYYXIPHODO-CSKARUKUSA-N
XLogP9.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 59.62
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 [(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate?
The IUPAC name of [(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate (CID 6450430) is [(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate.
What is the SMILES notation for [(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate?
The canonical SMILES for [(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate is CC(C)CCCCCCCCCCC/C=C/CCCCCCCOP(=O)(O)OCC(C)C.
What is the InChIKey of [(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate?
The InChIKey is QJXOPYYXIPHODO-CSKARUKUSA-N. The full InChI is InChI=1S/C27H55O4P/c1-26(2)23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-30-32(28,29)31-25-27(3)4/h8,10,26-27H,5-7,9,11-25H2,1-4H3,(H,28,29)/b10-8+.
What are the key properties of [(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate?
[(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate has a molecular weight of 474.71 g/mol, XLogP of 9.62, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate is sourced from PubChem (CID 6450430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).