1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane

C26H55O3P — CID 91716506

IUPAC1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(CCCC)OCC(C)C
InChIInChI=1S/C26H55O3P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-30(27,24-8-6-2)29-25-26(3)4/h26H,5-25H2,1-4H3
InChIKeyUMDKNLRBJRQPPH-UHFFFAOYSA-N
MW446.70 g/mol
LogP9.93
Rot. Bonds24

About 1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane

1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane (PubChem CID 91716506) has the molecular formula C26H55O3P and a molecular weight of 446.70 g/mol. Its IUPAC name is 1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane.

Molecular Properties

Compound Name1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane
PubChem CID91716506
Molecular FormulaC26H55O3P
Molecular Weight446.70 g/mol
Exact Mass446.39
IUPAC Name1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(CCCC)OCC(C)C
InChIInChI=1S/C26H55O3P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-30(27,24-8-6-2)29-25-26(3)4/h26H,5-25H2,1-4H3
InChIKeyUMDKNLRBJRQPPH-UHFFFAOYSA-N
XLogP9.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 59.93
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 1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane with MolForge

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

Launch Full Analysis

Related Compounds

1-[butyl(2-methylpropoxy)phosphoryl]oxydodecane
CID 91716241
1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane
CID 91716510
1-[bis(2-methylpropoxy)phosphoryl]hexadecane
CID 172712783
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
1-dihexoxyphosphoryltetradecane
CID 151638840
1-didecoxyphosphoryltetradecane
CID 151616748
1-diheptoxyphosphoryloctadecane
CID 153322672
1-dioctoxyphosphoryldecane
CID 141369437
1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane
CID 91716666

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane?
The IUPAC name of 1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane (CID 91716506) is 1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane.
What is the SMILES notation for 1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane?
The canonical SMILES for 1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane is CCCCCCCCCCCCCCCCCCOP(=O)(CCCC)OCC(C)C.
What is the InChIKey of 1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane?
The InChIKey is UMDKNLRBJRQPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55O3P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-30(27,24-8-6-2)29-25-26(3)4/h26H,5-25H2,1-4H3.
What are the key properties of 1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane?
1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane has a molecular weight of 446.70 g/mol, XLogP of 9.93, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane is sourced from PubChem (CID 91716506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).