3-dimethoxyphosphorylpropa-1,2-dienylbenzene

C11H13O3P — CID 125471775

IUPAC3-dimethoxyphosphorylpropa-1,2-dienylbenzene
SMILESCOP(=O)(C=C=Cc1ccccc1)OC
InChIInChI=1S/C11H13O3P/c1-13-15(12,14-2)10-6-9-11-7-4-3-5-8-11/h3-5,7-10H,1-2H3
InChIKeyUVHUPLNVLAWKAT-UHFFFAOYSA-N
MW224.20 g/mol
LogP3.30
Rot. Bonds4

About 3-dimethoxyphosphorylpropa-1,2-dienylbenzene

3-dimethoxyphosphorylpropa-1,2-dienylbenzene (PubChem CID 125471775) has the molecular formula C11H13O3P and a molecular weight of 224.20 g/mol. Its IUPAC name is 3-dimethoxyphosphorylpropa-1,2-dienylbenzene.

Molecular Properties

Compound Name3-dimethoxyphosphorylpropa-1,2-dienylbenzene
PubChem CID125471775
Molecular FormulaC11H13O3P
Molecular Weight224.20 g/mol
Exact Mass224.06
IUPAC Name3-dimethoxyphosphorylpropa-1,2-dienylbenzene
SMILESCOP(=O)(C=C=Cc1ccccc1)OC
InChIInChI=1S/C11H13O3P/c1-13-15(12,14-2)10-6-9-11-7-4-3-5-8-11/h3-5,7-10H,1-2H3
InChIKeyUVHUPLNVLAWKAT-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-dimethoxyphosphoryl-2-phenylethenol
CID 14736137
benzaldehyde;dimethyl hydrogen phosphate
CID 174541999
1-[4-(3-phenylpropa-1,2-dienyl)phenyl]ethanone
CID 102318435
1-tert-butyl-4-(3-phenylpropa-1,2-dienyl)benzene
CID 101460715
5-phenylpenta-3,4-dienyl acetate
CID 166437890
3-(benzenesulfinyl)propa-1,2-dienylbenzene
CID 71447124
sodium 3-phenylpropa-1,2-diene-1-sulfonate
CID 23666256
dimethoxyphosphoryl 2-phenoxyacetate
CID 151330688
N-(3-phenylpropa-1,2-dienyl)aniline
CID 176540019
3-cyclopenta-1,3-dien-1-ylpropa-1,2-dienylbenzene
CID 13417814
octa-1,2-dienylbenzene
CID 12066892
1-(3-phenylpropa-1,2-dienyl)-2-prop-2-enoxybenzene
CID 71560134

Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphorylpropa-1,2-dienylbenzene?
The IUPAC name of 3-dimethoxyphosphorylpropa-1,2-dienylbenzene (CID 125471775) is 3-dimethoxyphosphorylpropa-1,2-dienylbenzene.
What is the SMILES notation for 3-dimethoxyphosphorylpropa-1,2-dienylbenzene?
The canonical SMILES for 3-dimethoxyphosphorylpropa-1,2-dienylbenzene is COP(=O)(C=C=Cc1ccccc1)OC.
What is the InChIKey of 3-dimethoxyphosphorylpropa-1,2-dienylbenzene?
The InChIKey is UVHUPLNVLAWKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O3P/c1-13-15(12,14-2)10-6-9-11-7-4-3-5-8-11/h3-5,7-10H,1-2H3.
What are the key properties of 3-dimethoxyphosphorylpropa-1,2-dienylbenzene?
3-dimethoxyphosphorylpropa-1,2-dienylbenzene has a molecular weight of 224.20 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphorylpropa-1,2-dienylbenzene is sourced from PubChem (CID 125471775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).