3,3-bis(dimethoxyphosphoryl)propylbenzene

C13H22O6P2 — CID 10193449

IUPAC3,3-bis(dimethoxyphosphoryl)propylbenzene
SMILESCOP(=O)(OC)C(CCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C13H22O6P2/c1-16-20(14,17-2)13(21(15,18-3)19-4)11-10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
InChIKeyROINVBSQLPQPRZ-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.92
Rot. Bonds9

About 3,3-bis(dimethoxyphosphoryl)propylbenzene

3,3-bis(dimethoxyphosphoryl)propylbenzene (PubChem CID 10193449) has the molecular formula C13H22O6P2 and a molecular weight of 336.26 g/mol. Its IUPAC name is 3,3-bis(dimethoxyphosphoryl)propylbenzene.

Molecular Properties

Compound Name3,3-bis(dimethoxyphosphoryl)propylbenzene
PubChem CID10193449
Molecular FormulaC13H22O6P2
Molecular Weight336.26 g/mol
Exact Mass336.09
IUPAC Name3,3-bis(dimethoxyphosphoryl)propylbenzene
SMILESCOP(=O)(OC)C(CCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C13H22O6P2/c1-16-20(14,17-2)13(21(15,18-3)19-4)11-10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
InChIKeyROINVBSQLPQPRZ-UHFFFAOYSA-N
XLogP3.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(dimethoxyphosphoryl)propylbenzene?
The IUPAC name of 3,3-bis(dimethoxyphosphoryl)propylbenzene (CID 10193449) is 3,3-bis(dimethoxyphosphoryl)propylbenzene.
What is the SMILES notation for 3,3-bis(dimethoxyphosphoryl)propylbenzene?
The canonical SMILES for 3,3-bis(dimethoxyphosphoryl)propylbenzene is COP(=O)(OC)C(CCc1ccccc1)P(=O)(OC)OC.
What is the InChIKey of 3,3-bis(dimethoxyphosphoryl)propylbenzene?
The InChIKey is ROINVBSQLPQPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6P2/c1-16-20(14,17-2)13(21(15,18-3)19-4)11-10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3.
What are the key properties of 3,3-bis(dimethoxyphosphoryl)propylbenzene?
3,3-bis(dimethoxyphosphoryl)propylbenzene has a molecular weight of 336.26 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(dimethoxyphosphoryl)propylbenzene is sourced from PubChem (CID 10193449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).