dioctoxyphosphorylbenzene

C22H39O3P — CID 15641

IUPACdioctoxyphosphorylbenzene
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)c1ccccc1
InChIInChI=1S/C22H39O3P/c1-3-5-7-9-11-16-20-24-26(23,22-18-14-13-15-19-22)25-21-17-12-10-8-6-4-2/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3
InChIKeyHAKMAMKAFTZXOZ-UHFFFAOYSA-N
MW382.53 g/mol
LogP7.26
Rot. Bonds17

About dioctoxyphosphorylbenzene

dioctoxyphosphorylbenzene (PubChem CID 15641) has the molecular formula C22H39O3P and a molecular weight of 382.53 g/mol. Its IUPAC name is dioctoxyphosphorylbenzene.

Molecular Properties

Compound Namedioctoxyphosphorylbenzene
PubChem CID15641
Molecular FormulaC22H39O3P
Molecular Weight382.53 g/mol
Exact Mass382.26
IUPAC Namedioctoxyphosphorylbenzene
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)c1ccccc1
InChIInChI=1S/C22H39O3P/c1-3-5-7-9-11-16-20-24-26(23,22-18-14-13-15-19-22)25-21-17-12-10-8-6-4-2/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3
InChIKeyHAKMAMKAFTZXOZ-UHFFFAOYSA-N
XLogP7.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 dioctoxyphosphorylbenzene?
The IUPAC name of dioctoxyphosphorylbenzene (CID 15641) is dioctoxyphosphorylbenzene.
What is the SMILES notation for dioctoxyphosphorylbenzene?
The canonical SMILES for dioctoxyphosphorylbenzene is CCCCCCCCOP(=O)(OCCCCCCCC)c1ccccc1.
What is the InChIKey of dioctoxyphosphorylbenzene?
The InChIKey is HAKMAMKAFTZXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39O3P/c1-3-5-7-9-11-16-20-24-26(23,22-18-14-13-15-19-22)25-21-17-12-10-8-6-4-2/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3.
What are the key properties of dioctoxyphosphorylbenzene?
dioctoxyphosphorylbenzene has a molecular weight of 382.53 g/mol, XLogP of 7.26, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioctoxyphosphorylbenzene is sourced from PubChem (CID 15641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).