1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane

C24H51O3P — CID 91716666

IUPAC1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane
SMILESCCCCCCCCCCCCOP(=O)(CCCC)OCC(CC)CCCC
InChIInChI=1S/C24H51O3P/c1-5-9-12-13-14-15-16-17-18-19-21-26-28(25,22-11-7-3)27-23-24(8-4)20-10-6-2/h24H,5-23H2,1-4H3
InChIKeyNZFYFCRBQJTUSZ-UHFFFAOYSA-N
MW418.64 g/mol
LogP9.15
Rot. Bonds22

About 1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane

1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane (PubChem CID 91716666) has the molecular formula C24H51O3P and a molecular weight of 418.64 g/mol. Its IUPAC name is 1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane.

Molecular Properties

Compound Name1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane
PubChem CID91716666
Molecular FormulaC24H51O3P
Molecular Weight418.64 g/mol
Exact Mass418.36
IUPAC Name1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane
SMILESCCCCCCCCCCCCOP(=O)(CCCC)OCC(CC)CCCC
InChIInChI=1S/C24H51O3P/c1-5-9-12-13-14-15-16-17-18-19-21-26-28(25,22-11-7-3)27-23-24(8-4)20-10-6-2/h24H,5-23H2,1-4H3
InChIKeyNZFYFCRBQJTUSZ-UHFFFAOYSA-N
XLogP9.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 59.15
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

3-[[butyl(propoxy)phosphoryl]oxymethyl]heptane
CID 91716456
3-[[ethyl(hexoxy)phosphoryl]oxymethyl]heptane
CID 174538298
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane
CID 91716506
1-[butyl(2-methylpropoxy)phosphoryl]oxydodecane
CID 91716241
1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane
CID 91716510
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
1-dihexoxyphosphoryltetradecane
CID 151638840
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane?
The IUPAC name of 1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane (CID 91716666) is 1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane.
What is the SMILES notation for 1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane?
The canonical SMILES for 1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane is CCCCCCCCCCCCOP(=O)(CCCC)OCC(CC)CCCC.
What is the InChIKey of 1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane?
The InChIKey is NZFYFCRBQJTUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O3P/c1-5-9-12-13-14-15-16-17-18-19-21-26-28(25,22-11-7-3)27-23-24(8-4)20-10-6-2/h24H,5-23H2,1-4H3.
What are the key properties of 1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane?
1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane has a molecular weight of 418.64 g/mol, XLogP of 9.15, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(2-ethylhexoxy)phosphoryl]oxydodecane is sourced from PubChem (CID 91716666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).