benzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate

C15H19O4P — CID 167158784

IUPACbenzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate
SMILESC=C/C(=C\C=C/C)COP(=O)(O)OCc1ccccc1
InChIInChI=1S/C15H19O4P/c1-3-5-9-14(4-2)12-18-20(16,17)19-13-15-10-7-6-8-11-15/h3-11H,2,12-13H2,1H3,(H,16,17)/b5-3-,14-9+
InChIKeySPFFHWLXFSCYDP-NUHYDXFESA-N
MW294.29 g/mol
LogP4.01
Rot. Bonds8

About benzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate

benzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate (PubChem CID 167158784) has the molecular formula C15H19O4P and a molecular weight of 294.29 g/mol. Its IUPAC name is benzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate.

Molecular Properties

Compound Namebenzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate
PubChem CID167158784
Molecular FormulaC15H19O4P
Molecular Weight294.29 g/mol
Exact Mass294.10
IUPAC Namebenzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate
SMILESC=C/C(=C\C=C/C)COP(=O)(O)OCc1ccccc1
InChIInChI=1S/C15H19O4P/c1-3-5-9-14(4-2)12-18-20(16,17)19-13-15-10-7-6-8-11-15/h3-11H,2,12-13H2,1H3,(H,16,17)/b5-3-,14-9+
InChIKeySPFFHWLXFSCYDP-NUHYDXFESA-N
XLogP4.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate?
The IUPAC name of benzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate (CID 167158784) is benzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate.
What is the SMILES notation for benzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate?
The canonical SMILES for benzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate is C=C/C(=C\C=C/C)COP(=O)(O)OCc1ccccc1.
What is the InChIKey of benzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate?
The InChIKey is SPFFHWLXFSCYDP-NUHYDXFESA-N. The full InChI is InChI=1S/C15H19O4P/c1-3-5-9-14(4-2)12-18-20(16,17)19-13-15-10-7-6-8-11-15/h3-11H,2,12-13H2,1H3,(H,16,17)/b5-3-,14-9+.
What are the key properties of benzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate?
benzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate has a molecular weight of 294.29 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2E,4Z)-2-ethenylhexa-2,4-dienyl] hydrogen phosphate is sourced from PubChem (CID 167158784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).