[[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene

C20H19OP — CID 11055886

IUPAC[[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene
SMILESC=C(C)C#C/C(C)=C/P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19OP/c1-17(2)14-15-18(3)16-22(21,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16H,1H2,2-3H3/b18-16+
InChIKeyPDZPHYKHUGCRQE-FBMGVBCBSA-N
MW306.35 g/mol
LogP4.48
Rot. Bonds3

About [[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene

[[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene (PubChem CID 11055886) has the molecular formula C20H19OP and a molecular weight of 306.35 g/mol. Its IUPAC name is [[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene.

Molecular Properties

Compound Name[[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene
PubChem CID11055886
Molecular FormulaC20H19OP
Molecular Weight306.35 g/mol
Exact Mass306.12
IUPAC Name[[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene
SMILESC=C(C)C#C/C(C)=C/P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19OP/c1-17(2)14-15-18(3)16-22(21,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16H,1H2,2-3H3/b18-16+
InChIKeyPDZPHYKHUGCRQE-FBMGVBCBSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-diphenylphosphorylprop-1-en-2-yl]-diphenyl-sulfanylidene-λ5-phosphane
CID 54762904
N-[(Z)-1-diphenylphosphorylprop-1-en-2-yl]-4-methylaniline
CID 11782978
[[(1E)-2-iodo-3-methylidenepenta-1,4-dienyl]-phenylphosphoryl]benzene
CID 71536319
[[(1E)-2-bromo-3-methylidenepenta-1,4-dienyl]-phenylphosphoryl]benzene
CID 71536318
(Z,2R)-4-diphenylphosphoryl-3-methylbut-3-ene-1,2-diol
CID 10063472
(Z)-1-diphenylphosphoryl-3,3-dimethylbut-1-en-2-amine
CID 91998631
[3-methylpenta-1,2-dienyl(phenyl)phosphoryl]benzene
CID 164687316
[3-ethylpenta-1,2-dienyl(phenyl)phosphoryl]benzene
CID 154719570
[[(1E,3E)-4-diphenylphosphorylbuta-1,3-dienyl]-phenylphosphoryl]benzene
CID 102152479
methyl(phenyl)phosphinic acid;zinc
CID 66618039
2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde
CID 101099800
ethane;methane;[methyl(phenyl)phosphoryl]benzene
CID 162150444

Frequently Asked Questions

What is the IUPAC name of [[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene?
The IUPAC name of [[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene (CID 11055886) is [[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene.
What is the SMILES notation for [[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene?
The canonical SMILES for [[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene is C=C(C)C#C/C(C)=C/P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene?
The InChIKey is PDZPHYKHUGCRQE-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H19OP/c1-17(2)14-15-18(3)16-22(21,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16H,1H2,2-3H3/b18-16+.
What are the key properties of [[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene?
[[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene has a molecular weight of 306.35 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene is sourced from PubChem (CID 11055886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).