1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene

C52H100O8P2 — CID 102588000

IUPAC1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene
SMILESCCCCCCCCCCCCCCCCCCOc1cc(CP(=O)(OCC)OCC)c(OCCCCCCCCCCCCCCCCCC)cc1CP(=O)(OCC)OCC
InChIInChI=1S/C52H100O8P2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-55-51-45-50(48-62(54,59-11-5)60-12-6)52(46-49(51)47-61(53,57-9-3)58-10-4)56-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h45-46H,7-44,47-48H2,1-6H3
InChIKeyCIBILAWRTDLYTE-UHFFFAOYSA-N
MW915.31 g/mol
LogP18.50
Rot. Bonds48

About 1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene

1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene (PubChem CID 102588000) has the molecular formula C52H100O8P2 and a molecular weight of 915.31 g/mol. Its IUPAC name is 1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene.

Molecular Properties

Compound Name1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene
PubChem CID102588000
Molecular FormulaC52H100O8P2
Molecular Weight915.31 g/mol
Exact Mass914.69
IUPAC Name1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene
SMILESCCCCCCCCCCCCCCCCCCOc1cc(CP(=O)(OCC)OCC)c(OCCCCCCCCCCCCCCCCCC)cc1CP(=O)(OCC)OCC
InChIInChI=1S/C52H100O8P2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-55-51-45-50(48-62(54,59-11-5)60-12-6)52(46-49(51)47-61(53,57-9-3)58-10-4)56-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h45-46H,7-44,47-48H2,1-6H3
InChIKeyCIBILAWRTDLYTE-UHFFFAOYSA-N
XLogP18.50
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.31
LogP ≤ 518.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2,5-bis(8-bromooctoxy)-4-(diethoxyphosphorylmethyl)phenyl]methyl diethyl phosphite
CID 59769793
1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene
CID 101207069
4-butoxy-3-(diethoxyphosphorylmethyl)benzaldehyde
CID 15045720
4-[(E)-2-[4-(dimethoxyphosphorylmethyl)-2,5-dihexoxyphenyl]ethenyl]benzaldehyde
CID 102026642
1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene
CID 101261324
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783
1-[ethoxy(ethyl)phosphoryl]oxyheptane
CID 88847628
1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene
CID 101102502
[4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium
CID 88515792
[4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate
CID 142660411
1-(diethoxyphosphorylmethyl)-2-(2-methoxyethoxy)benzene
CID 87175437

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene?
The IUPAC name of 1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene (CID 102588000) is 1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene.
What is the SMILES notation for 1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene?
The canonical SMILES for 1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene is CCCCCCCCCCCCCCCCCCOc1cc(CP(=O)(OCC)OCC)c(OCCCCCCCCCCCCCCCCCC)cc1CP(=O)(OCC)OCC.
What is the InChIKey of 1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene?
The InChIKey is CIBILAWRTDLYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100O8P2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-55-51-45-50(48-62(54,59-11-5)60-12-6)52(46-49(51)47-61(53,57-9-3)58-10-4)56-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h45-46H,7-44,47-48H2,1-6H3.
What are the key properties of 1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene?
1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene has a molecular weight of 915.31 g/mol, XLogP of 18.50, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene is sourced from PubChem (CID 102588000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).