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

C23H49O3P — CID 91716510

IUPAC1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane
SMILESCCCCCCCCCCCCCCCOP(=O)(CCCC)OCC(C)C
InChIInChI=1S/C23H49O3P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-25-27(24,21-8-6-2)26-22-23(3)4/h23H,5-22H2,1-4H3
InChIKeyJIWFBYPJSCJFBD-UHFFFAOYSA-N
MW404.62 g/mol
LogP8.76
Rot. Bonds21

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

1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane (PubChem CID 91716510) has the molecular formula C23H49O3P and a molecular weight of 404.62 g/mol. Its IUPAC name is 1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane.

Molecular Properties

Compound Name1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane
PubChem CID91716510
Molecular FormulaC23H49O3P
Molecular Weight404.62 g/mol
Exact Mass404.34
IUPAC Name1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane
SMILESCCCCCCCCCCCCCCCOP(=O)(CCCC)OCC(C)C
InChIInChI=1S/C23H49O3P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-25-27(24,21-8-6-2)26-22-23(3)4/h23H,5-22H2,1-4H3
InChIKeyJIWFBYPJSCJFBD-UHFFFAOYSA-N
XLogP8.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 58.76
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(2-methylpropoxy)phosphoryl]oxyoctadecane
CID 91716506
1-[butyl(2-methylpropoxy)phosphoryl]oxydodecane
CID 91716241
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-diheptoxyphosphoryloctadecane
CID 153322672
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748
1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane
CID 91716666

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane?
The IUPAC name of 1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane (CID 91716510) is 1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane.
What is the SMILES notation for 1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane?
The canonical SMILES for 1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane is CCCCCCCCCCCCCCCOP(=O)(CCCC)OCC(C)C.
What is the InChIKey of 1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane?
The InChIKey is JIWFBYPJSCJFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49O3P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-25-27(24,21-8-6-2)26-22-23(3)4/h23H,5-22H2,1-4H3.
What are the key properties of 1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane?
1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane has a molecular weight of 404.62 g/mol, XLogP of 8.76, 21 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]oxypentadecane is sourced from PubChem (CID 91716510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).