1-[butyl(hexoxy)phosphoryl]oxyhexadecane

C26H55O3P — CID 91716578

IUPAC1-[butyl(hexoxy)phosphoryl]oxyhexadecane
SMILESCCCCCCCCCCCCCCCCOP(=O)(CCCC)OCCCCCC
InChIInChI=1S/C26H55O3P/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-23-25-29-30(27,26-9-6-3)28-24-22-11-8-5-2/h4-26H2,1-3H3
InChIKeyZJKGUOXVMVECBJ-UHFFFAOYSA-N
MW446.70 g/mol
LogP10.07
Rot. Bonds25

About 1-[butyl(hexoxy)phosphoryl]oxyhexadecane

1-[butyl(hexoxy)phosphoryl]oxyhexadecane (PubChem CID 91716578) has the molecular formula C26H55O3P and a molecular weight of 446.70 g/mol. Its IUPAC name is 1-[butyl(hexoxy)phosphoryl]oxyhexadecane.

Molecular Properties

Compound Name1-[butyl(hexoxy)phosphoryl]oxyhexadecane
PubChem CID91716578
Molecular FormulaC26H55O3P
Molecular Weight446.70 g/mol
Exact Mass446.39
IUPAC Name1-[butyl(hexoxy)phosphoryl]oxyhexadecane
SMILESCCCCCCCCCCCCCCCCOP(=O)(CCCC)OCCCCCC
InChIInChI=1S/C26H55O3P/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-23-25-29-30(27,26-9-6-3)28-24-22-11-8-5-2/h4-26H2,1-3H3
InChIKeyZJKGUOXVMVECBJ-UHFFFAOYSA-N
XLogP10.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 510.07
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(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
1-dihexoxyphosphoryltetradecane
CID 151638840
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748
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]oxyhexadecane?
The IUPAC name of 1-[butyl(hexoxy)phosphoryl]oxyhexadecane (CID 91716578) is 1-[butyl(hexoxy)phosphoryl]oxyhexadecane.
What is the SMILES notation for 1-[butyl(hexoxy)phosphoryl]oxyhexadecane?
The canonical SMILES for 1-[butyl(hexoxy)phosphoryl]oxyhexadecane is CCCCCCCCCCCCCCCCOP(=O)(CCCC)OCCCCCC.
What is the InChIKey of 1-[butyl(hexoxy)phosphoryl]oxyhexadecane?
The InChIKey is ZJKGUOXVMVECBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55O3P/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-23-25-29-30(27,26-9-6-3)28-24-22-11-8-5-2/h4-26H2,1-3H3.
What are the key properties of 1-[butyl(hexoxy)phosphoryl]oxyhexadecane?
1-[butyl(hexoxy)phosphoryl]oxyhexadecane has a molecular weight of 446.70 g/mol, XLogP of 10.07, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(hexoxy)phosphoryl]oxyhexadecane is sourced from PubChem (CID 91716578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).