1-[butyl(hexoxy)phosphoryl]oxyoctadecane

C28H59O3P — CID 91716589

IUPAC1-[butyl(hexoxy)phosphoryl]oxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(CCCC)OCCCCCC
InChIInChI=1S/C28H59O3P/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-31-32(29,28-9-6-3)30-26-24-11-8-5-2/h4-28H2,1-3H3
InChIKeyFARSRHWZRWBXIJ-UHFFFAOYSA-N
MW474.75 g/mol
LogP10.85
Rot. Bonds27

About 1-[butyl(hexoxy)phosphoryl]oxyoctadecane

1-[butyl(hexoxy)phosphoryl]oxyoctadecane (PubChem CID 91716589) has the molecular formula C28H59O3P and a molecular weight of 474.75 g/mol. Its IUPAC name is 1-[butyl(hexoxy)phosphoryl]oxyoctadecane.

Molecular Properties

Compound Name1-[butyl(hexoxy)phosphoryl]oxyoctadecane
PubChem CID91716589
Molecular FormulaC28H59O3P
Molecular Weight474.75 g/mol
Exact Mass474.42
IUPAC Name1-[butyl(hexoxy)phosphoryl]oxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(CCCC)OCCCCCC
InChIInChI=1S/C28H59O3P/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-31-32(29,28-9-6-3)30-26-24-11-8-5-2/h4-28H2,1-3H3
InChIKeyFARSRHWZRWBXIJ-UHFFFAOYSA-N
XLogP10.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.75
LogP ≤ 510.85
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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Related Compounds

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-dioctoxyphosphoryldecane
CID 141369437
1-diheptoxyphosphoryloctadecane
CID 153322672
1-dibutoxyphosphoryloctacosane
CID 141204672
1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane
CID 91716431
1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane
CID 91716506
1-[butyl(2-methylpropoxy)phosphoryl]oxydodecane
CID 91716241
1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane
CID 91716510

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(hexoxy)phosphoryl]oxyoctadecane?
The IUPAC name of 1-[butyl(hexoxy)phosphoryl]oxyoctadecane (CID 91716589) is 1-[butyl(hexoxy)phosphoryl]oxyoctadecane.
What is the SMILES notation for 1-[butyl(hexoxy)phosphoryl]oxyoctadecane?
The canonical SMILES for 1-[butyl(hexoxy)phosphoryl]oxyoctadecane is CCCCCCCCCCCCCCCCCCOP(=O)(CCCC)OCCCCCC.
What is the InChIKey of 1-[butyl(hexoxy)phosphoryl]oxyoctadecane?
The InChIKey is FARSRHWZRWBXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59O3P/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-23-25-27-31-32(29,28-9-6-3)30-26-24-11-8-5-2/h4-28H2,1-3H3.
What are the key properties of 1-[butyl(hexoxy)phosphoryl]oxyoctadecane?
1-[butyl(hexoxy)phosphoryl]oxyoctadecane has a molecular weight of 474.75 g/mol, XLogP of 10.85, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(hexoxy)phosphoryl]oxyoctadecane is sourced from PubChem (CID 91716589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).