1,4-bis(dibutoxyphosphorylmethyl)benzene

C24H44O6P2 — CID 101243552

IUPAC1,4-bis(dibutoxyphosphorylmethyl)benzene
SMILESCCCCOP(=O)(Cc1ccc(CP(=O)(OCCCC)OCCCC)cc1)OCCCC
InChIInChI=1S/C24H44O6P2/c1-5-9-17-27-31(25,28-18-10-6-2)21-23-13-15-24(16-14-23)22-32(26,29-19-11-7-3)30-20-12-8-4/h13-16H,5-12,17-22H2,1-4H3
InChIKeyRGENWHDMFZJVMT-UHFFFAOYSA-N
MW490.56 g/mol
LogP8.34
Rot. Bonds20

About 1,4-bis(dibutoxyphosphorylmethyl)benzene

1,4-bis(dibutoxyphosphorylmethyl)benzene (PubChem CID 101243552) has the molecular formula C24H44O6P2 and a molecular weight of 490.56 g/mol. Its IUPAC name is 1,4-bis(dibutoxyphosphorylmethyl)benzene.

Molecular Properties

Compound Name1,4-bis(dibutoxyphosphorylmethyl)benzene
PubChem CID101243552
Molecular FormulaC24H44O6P2
Molecular Weight490.56 g/mol
Exact Mass490.26
IUPAC Name1,4-bis(dibutoxyphosphorylmethyl)benzene
SMILESCCCCOP(=O)(Cc1ccc(CP(=O)(OCCCC)OCCCC)cc1)OCCCC
InChIInChI=1S/C24H44O6P2/c1-5-9-17-27-31(25,28-18-10-6-2)21-23-13-15-24(16-14-23)22-32(26,29-19-11-7-3)30-20-12-8-4/h13-16H,5-12,17-22H2,1-4H3
InChIKeyRGENWHDMFZJVMT-UHFFFAOYSA-N
XLogP8.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(dibutoxyphosphorylmethyl)benzene?
The IUPAC name of 1,4-bis(dibutoxyphosphorylmethyl)benzene (CID 101243552) is 1,4-bis(dibutoxyphosphorylmethyl)benzene.
What is the SMILES notation for 1,4-bis(dibutoxyphosphorylmethyl)benzene?
The canonical SMILES for 1,4-bis(dibutoxyphosphorylmethyl)benzene is CCCCOP(=O)(Cc1ccc(CP(=O)(OCCCC)OCCCC)cc1)OCCCC.
What is the InChIKey of 1,4-bis(dibutoxyphosphorylmethyl)benzene?
The InChIKey is RGENWHDMFZJVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6P2/c1-5-9-17-27-31(25,28-18-10-6-2)21-23-13-15-24(16-14-23)22-32(26,29-19-11-7-3)30-20-12-8-4/h13-16H,5-12,17-22H2,1-4H3.
What are the key properties of 1,4-bis(dibutoxyphosphorylmethyl)benzene?
1,4-bis(dibutoxyphosphorylmethyl)benzene has a molecular weight of 490.56 g/mol, XLogP of 8.34, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(dibutoxyphosphorylmethyl)benzene is sourced from PubChem (CID 101243552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).