1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene

C15H26O6P2 — CID 155789726

IUPAC1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene
SMILESCOP(=O)(CCc1cc(C)cc(CCP(=O)(OC)OC)c1)OC
InChIInChI=1S/C15H26O6P2/c1-13-10-14(6-8-22(16,18-2)19-3)12-15(11-13)7-9-23(17,20-4)21-5/h10-12H,6-9H2,1-5H3
InChIKeySPCDBDVQXPTPBL-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.05
Rot. Bonds10

About 1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene

1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene (PubChem CID 155789726) has the molecular formula C15H26O6P2 and a molecular weight of 364.32 g/mol. Its IUPAC name is 1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene.

Molecular Properties

Compound Name1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene
PubChem CID155789726
Molecular FormulaC15H26O6P2
Molecular Weight364.32 g/mol
Exact Mass364.12
IUPAC Name1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene
SMILESCOP(=O)(CCc1cc(C)cc(CCP(=O)(OC)OC)c1)OC
InChIInChI=1S/C15H26O6P2/c1-13-10-14(6-8-22(16,18-2)19-3)12-15(11-13)7-9-23(17,20-4)21-5/h10-12H,6-9H2,1-5H3
InChIKeySPCDBDVQXPTPBL-UHFFFAOYSA-N
XLogP4.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.05
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 1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene?
The IUPAC name of 1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene (CID 155789726) is 1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene.
What is the SMILES notation for 1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene?
The canonical SMILES for 1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene is COP(=O)(CCc1cc(C)cc(CCP(=O)(OC)OC)c1)OC.
What is the InChIKey of 1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene?
The InChIKey is SPCDBDVQXPTPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6P2/c1-13-10-14(6-8-22(16,18-2)19-3)12-15(11-13)7-9-23(17,20-4)21-5/h10-12H,6-9H2,1-5H3.
What are the key properties of 1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene?
1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene has a molecular weight of 364.32 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-dimethoxyphosphorylethyl)-5-methylbenzene is sourced from PubChem (CID 155789726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).