[(E)-3-diethynoxyphosphorylprop-1-enyl]benzene

C13H11O3P — CID 59795587

IUPAC[(E)-3-diethynoxyphosphorylprop-1-enyl]benzene
SMILESC#COP(=O)(C/C=C/c1ccccc1)OC#C
InChIInChI=1S/C13H11O3P/c1-3-15-17(14,16-4-2)12-8-11-13-9-6-5-7-10-13/h1-2,5-11H,12H2/b11-8+
InChIKeyHHEKJXIPFAFAOI-DHZHZOJOSA-N
MW246.20 g/mol
LogP3.11
Rot. Bonds5

About [(E)-3-diethynoxyphosphorylprop-1-enyl]benzene

[(E)-3-diethynoxyphosphorylprop-1-enyl]benzene (PubChem CID 59795587) has the molecular formula C13H11O3P and a molecular weight of 246.20 g/mol. Its IUPAC name is [(E)-3-diethynoxyphosphorylprop-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-3-diethynoxyphosphorylprop-1-enyl]benzene
PubChem CID59795587
Molecular FormulaC13H11O3P
Molecular Weight246.20 g/mol
Exact Mass246.04
IUPAC Name[(E)-3-diethynoxyphosphorylprop-1-enyl]benzene
SMILESC#COP(=O)(C/C=C/c1ccccc1)OC#C
InChIInChI=1S/C13H11O3P/c1-3-15-17(14,16-4-2)12-8-11-13-9-6-5-7-10-13/h1-2,5-11H,12H2/b11-8+
InChIKeyHHEKJXIPFAFAOI-DHZHZOJOSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
hex-1-en-5-ynylbenzene
CID 54176357
[(Z)-3-prop-2-ynoxyprop-1-enyl]benzene
CID 129361921
[(E)-3-[cyclohexyloxy(ethyl)phosphoryl]prop-1-enyl]benzene
CID 164671867
1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene
CID 85401894
acetyloxysilyl acetate;but-1-enylbenzene
CID 174652412
(E)-N-diphenylphosphoryl-4-phenylbut-3-en-1-imine
CID 68513071
CID 140512150
CID 140512150
benzene;but-1-enylbenzene
CID 157481332
dimethoxy(3-phenylprop-2-enyl)silane
CID 123834547
[(E)-3-phenylprop-2-enyl] nitrite
CID 13161442
(E)-5-phenylpent-4-enal
CID 11105652

Frequently Asked Questions

What is the IUPAC name of [(E)-3-diethynoxyphosphorylprop-1-enyl]benzene?
The IUPAC name of [(E)-3-diethynoxyphosphorylprop-1-enyl]benzene (CID 59795587) is [(E)-3-diethynoxyphosphorylprop-1-enyl]benzene.
What is the SMILES notation for [(E)-3-diethynoxyphosphorylprop-1-enyl]benzene?
The canonical SMILES for [(E)-3-diethynoxyphosphorylprop-1-enyl]benzene is C#COP(=O)(C/C=C/c1ccccc1)OC#C.
What is the InChIKey of [(E)-3-diethynoxyphosphorylprop-1-enyl]benzene?
The InChIKey is HHEKJXIPFAFAOI-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H11O3P/c1-3-15-17(14,16-4-2)12-8-11-13-9-6-5-7-10-13/h1-2,5-11H,12H2/b11-8+.
What are the key properties of [(E)-3-diethynoxyphosphorylprop-1-enyl]benzene?
[(E)-3-diethynoxyphosphorylprop-1-enyl]benzene has a molecular weight of 246.20 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-diethynoxyphosphorylprop-1-enyl]benzene is sourced from PubChem (CID 59795587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).