didodecoxyphosphorylmethylbenzene

C31H57O3P — CID 23341403

IUPACdidodecoxyphosphorylmethylbenzene
SMILESCCCCCCCCCCCCOP(=O)(Cc1ccccc1)OCCCCCCCCCCCC
InChIInChI=1S/C31H57O3P/c1-3-5-7-9-11-13-15-17-19-24-28-33-35(32,30-31-26-22-21-23-27-31)34-29-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-27H,3-20,24-25,28-30H2,1-2H3
InChIKeyDJZVCOFNKVMUAO-UHFFFAOYSA-N
MW508.77 g/mol
LogP11.25
Rot. Bonds26

About didodecoxyphosphorylmethylbenzene

didodecoxyphosphorylmethylbenzene (PubChem CID 23341403) has the molecular formula C31H57O3P and a molecular weight of 508.77 g/mol. Its IUPAC name is didodecoxyphosphorylmethylbenzene.

Molecular Properties

Compound Namedidodecoxyphosphorylmethylbenzene
PubChem CID23341403
Molecular FormulaC31H57O3P
Molecular Weight508.77 g/mol
Exact Mass508.40
IUPAC Namedidodecoxyphosphorylmethylbenzene
SMILESCCCCCCCCCCCCOP(=O)(Cc1ccccc1)OCCCCCCCCCCCC
InChIInChI=1S/C31H57O3P/c1-3-5-7-9-11-13-15-17-19-24-28-33-35(32,30-31-26-22-21-23-27-31)34-29-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-27H,3-20,24-25,28-30H2,1-2H3
InChIKeyDJZVCOFNKVMUAO-UHFFFAOYSA-N
XLogP11.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.77
LogP ≤ 511.25
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'}

Analyze didodecoxyphosphorylmethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of didodecoxyphosphorylmethylbenzene?
The IUPAC name of didodecoxyphosphorylmethylbenzene (CID 23341403) is didodecoxyphosphorylmethylbenzene.
What is the SMILES notation for didodecoxyphosphorylmethylbenzene?
The canonical SMILES for didodecoxyphosphorylmethylbenzene is CCCCCCCCCCCCOP(=O)(Cc1ccccc1)OCCCCCCCCCCCC.
What is the InChIKey of didodecoxyphosphorylmethylbenzene?
The InChIKey is DJZVCOFNKVMUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57O3P/c1-3-5-7-9-11-13-15-17-19-24-28-33-35(32,30-31-26-22-21-23-27-31)34-29-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-27H,3-20,24-25,28-30H2,1-2H3.
What are the key properties of didodecoxyphosphorylmethylbenzene?
didodecoxyphosphorylmethylbenzene has a molecular weight of 508.77 g/mol, XLogP of 11.25, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for didodecoxyphosphorylmethylbenzene is sourced from PubChem (CID 23341403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).