1,3-bis(diethoxyphosphorylmethyl)benzene

C16H28O6P2 — CID 15359638

IUPAC1,3-bis(diethoxyphosphorylmethyl)benzene
SMILESCCOP(=O)(Cc1cccc(CP(=O)(OCC)OCC)c1)OCC
InChIInChI=1S/C16H28O6P2/c1-5-19-23(17,20-6-2)13-15-10-9-11-16(12-15)14-24(18,21-7-3)22-8-4/h9-12H,5-8,13-14H2,1-4H3
InChIKeyRFNUIQLYFBCQNQ-UHFFFAOYSA-N
MW378.34 g/mol
LogP5.22
Rot. Bonds12

About 1,3-bis(diethoxyphosphorylmethyl)benzene

1,3-bis(diethoxyphosphorylmethyl)benzene (PubChem CID 15359638) has the molecular formula C16H28O6P2 and a molecular weight of 378.34 g/mol. Its IUPAC name is 1,3-bis(diethoxyphosphorylmethyl)benzene.

Molecular Properties

Compound Name1,3-bis(diethoxyphosphorylmethyl)benzene
PubChem CID15359638
Molecular FormulaC16H28O6P2
Molecular Weight378.34 g/mol
Exact Mass378.14
IUPAC Name1,3-bis(diethoxyphosphorylmethyl)benzene
SMILESCCOP(=O)(Cc1cccc(CP(=O)(OCC)OCC)c1)OCC
InChIInChI=1S/C16H28O6P2/c1-5-19-23(17,20-6-2)13-15-10-9-11-16(12-15)14-24(18,21-7-3)22-8-4/h9-12H,5-8,13-14H2,1-4H3
InChIKeyRFNUIQLYFBCQNQ-UHFFFAOYSA-N
XLogP5.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 55.22
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(diethoxyphosphorylmethyl)benzene?
The IUPAC name of 1,3-bis(diethoxyphosphorylmethyl)benzene (CID 15359638) is 1,3-bis(diethoxyphosphorylmethyl)benzene.
What is the SMILES notation for 1,3-bis(diethoxyphosphorylmethyl)benzene?
The canonical SMILES for 1,3-bis(diethoxyphosphorylmethyl)benzene is CCOP(=O)(Cc1cccc(CP(=O)(OCC)OCC)c1)OCC.
What is the InChIKey of 1,3-bis(diethoxyphosphorylmethyl)benzene?
The InChIKey is RFNUIQLYFBCQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6P2/c1-5-19-23(17,20-6-2)13-15-10-9-11-16(12-15)14-24(18,21-7-3)22-8-4/h9-12H,5-8,13-14H2,1-4H3.
What are the key properties of 1,3-bis(diethoxyphosphorylmethyl)benzene?
1,3-bis(diethoxyphosphorylmethyl)benzene has a molecular weight of 378.34 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(diethoxyphosphorylmethyl)benzene is sourced from PubChem (CID 15359638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).