[(E)-2-dioctoxyphosphorylethenyl]benzene

C24H41O3P — CID 5381006

IUPAC[(E)-2-dioctoxyphosphorylethenyl]benzene
SMILESCCCCCCCCOP(=O)(/C=C/c1ccccc1)OCCCCCCCC
InChIInChI=1S/C24H41O3P/c1-3-5-7-9-11-16-21-26-28(25,23-20-24-18-14-13-15-19-24)27-22-17-12-10-8-6-4-2/h13-15,18-20,23H,3-12,16-17,21-22H2,1-2H3/b23-20+
InChIKeyQJBHYQLPZLPAPU-BSYVCWPDSA-N
MW408.56 g/mol
LogP8.60
Rot. Bonds18

About [(E)-2-dioctoxyphosphorylethenyl]benzene

[(E)-2-dioctoxyphosphorylethenyl]benzene (PubChem CID 5381006) has the molecular formula C24H41O3P and a molecular weight of 408.56 g/mol. Its IUPAC name is [(E)-2-dioctoxyphosphorylethenyl]benzene.

Molecular Properties

Compound Name[(E)-2-dioctoxyphosphorylethenyl]benzene
PubChem CID5381006
Molecular FormulaC24H41O3P
Molecular Weight408.56 g/mol
Exact Mass408.28
IUPAC Name[(E)-2-dioctoxyphosphorylethenyl]benzene
SMILESCCCCCCCCOP(=O)(/C=C/c1ccccc1)OCCCCCCCC
InChIInChI=1S/C24H41O3P/c1-3-5-7-9-11-16-21-26-28(25,23-20-24-18-14-13-15-19-24)27-22-17-12-10-8-6-4-2/h13-15,18-20,23H,3-12,16-17,21-22H2,1-2H3/b23-20+
InChIKeyQJBHYQLPZLPAPU-BSYVCWPDSA-N
XLogP8.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-dioctoxyphosphorylethenyl]benzene?
The IUPAC name of [(E)-2-dioctoxyphosphorylethenyl]benzene (CID 5381006) is [(E)-2-dioctoxyphosphorylethenyl]benzene.
What is the SMILES notation for [(E)-2-dioctoxyphosphorylethenyl]benzene?
The canonical SMILES for [(E)-2-dioctoxyphosphorylethenyl]benzene is CCCCCCCCOP(=O)(/C=C/c1ccccc1)OCCCCCCCC.
What is the InChIKey of [(E)-2-dioctoxyphosphorylethenyl]benzene?
The InChIKey is QJBHYQLPZLPAPU-BSYVCWPDSA-N. The full InChI is InChI=1S/C24H41O3P/c1-3-5-7-9-11-16-21-26-28(25,23-20-24-18-14-13-15-19-24)27-22-17-12-10-8-6-4-2/h13-15,18-20,23H,3-12,16-17,21-22H2,1-2H3/b23-20+.
What are the key properties of [(E)-2-dioctoxyphosphorylethenyl]benzene?
[(E)-2-dioctoxyphosphorylethenyl]benzene has a molecular weight of 408.56 g/mol, XLogP of 8.60, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-dioctoxyphosphorylethenyl]benzene is sourced from PubChem (CID 5381006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).