1-dipropoxyphosphoryl-2,3-diethylbenzene

C16H27O3P — CID 87672620

IUPAC1-dipropoxyphosphoryl-2,3-diethylbenzene
SMILESCCCOP(=O)(OCCC)c1cccc(CC)c1CC
InChIInChI=1S/C16H27O3P/c1-5-12-18-20(17,19-13-6-2)16-11-9-10-14(7-3)15(16)8-4/h9-11H,5-8,12-13H2,1-4H3
InChIKeyKQPMFXGLPKNFMA-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.48
Rot. Bonds9

About 1-dipropoxyphosphoryl-2,3-diethylbenzene

1-dipropoxyphosphoryl-2,3-diethylbenzene (PubChem CID 87672620) has the molecular formula C16H27O3P and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-dipropoxyphosphoryl-2,3-diethylbenzene.

Molecular Properties

Compound Name1-dipropoxyphosphoryl-2,3-diethylbenzene
PubChem CID87672620
Molecular FormulaC16H27O3P
Molecular Weight298.36 g/mol
Exact Mass298.17
IUPAC Name1-dipropoxyphosphoryl-2,3-diethylbenzene
SMILESCCCOP(=O)(OCCC)c1cccc(CC)c1CC
InChIInChI=1S/C16H27O3P/c1-5-12-18-20(17,19-13-6-2)16-11-9-10-14(7-3)15(16)8-4/h9-11H,5-8,12-13H2,1-4H3
InChIKeyKQPMFXGLPKNFMA-UHFFFAOYSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dipropoxyphosphoryl-2,3-diethylbenzene?
The IUPAC name of 1-dipropoxyphosphoryl-2,3-diethylbenzene (CID 87672620) is 1-dipropoxyphosphoryl-2,3-diethylbenzene.
What is the SMILES notation for 1-dipropoxyphosphoryl-2,3-diethylbenzene?
The canonical SMILES for 1-dipropoxyphosphoryl-2,3-diethylbenzene is CCCOP(=O)(OCCC)c1cccc(CC)c1CC.
What is the InChIKey of 1-dipropoxyphosphoryl-2,3-diethylbenzene?
The InChIKey is KQPMFXGLPKNFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O3P/c1-5-12-18-20(17,19-13-6-2)16-11-9-10-14(7-3)15(16)8-4/h9-11H,5-8,12-13H2,1-4H3.
What are the key properties of 1-dipropoxyphosphoryl-2,3-diethylbenzene?
1-dipropoxyphosphoryl-2,3-diethylbenzene has a molecular weight of 298.36 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dipropoxyphosphoryl-2,3-diethylbenzene is sourced from PubChem (CID 87672620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).