dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate

C14H23O4P — CID 169438155

IUPACdibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate
SMILES[2H]c1c([2H])c([2H])c(OP(=O)(OCCCC)OCCCC)c([2H])c1[2H]
InChIInChI=1S/C14H23O4P/c1-3-5-12-16-19(15,17-13-6-4-2)18-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3/i7D,8D,9D,10D,11D
InChIKeyYICSVBJRVMLQNS-RAGZBHKVSA-N
MW291.34 g/mol
LogP4.81
Rot. Bonds10

About dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate

dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate (PubChem CID 169438155) has the molecular formula C14H23O4P and a molecular weight of 291.34 g/mol. Its IUPAC name is dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate.

Molecular Properties

Compound Namedibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate
PubChem CID169438155
Molecular FormulaC14H23O4P
Molecular Weight291.34 g/mol
Exact Mass291.16
IUPAC Namedibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate
SMILES[2H]c1c([2H])c([2H])c(OP(=O)(OCCCC)OCCCC)c([2H])c1[2H]
InChIInChI=1S/C14H23O4P/c1-3-5-12-16-19(15,17-13-6-4-2)18-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3/i7D,8D,9D,10D,11D
InChIKeyYICSVBJRVMLQNS-RAGZBHKVSA-N
XLogP4.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

didodecyl (4-methylphenyl) phosphate
CID 22637276
heptyl pentyl phenyl phosphate
CID 21454681
benzene;tributyl phosphate
CID 69440959
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
didecyl (4-nitrophenyl) phosphate
CID 71347067
hexyl diphenyl phosphate
CID 13389453
bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate
CID 139025843
butyl dihexyl phosphate
CID 22497695
dibutyl decyl phosphate
CID 19784867
dibutyl methylsulfanylmethyl phosphate
CID 131723500

Frequently Asked Questions

What is the IUPAC name of dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate?
The IUPAC name of dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate (CID 169438155) is dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate.
What is the SMILES notation for dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate?
The canonical SMILES for dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate is [2H]c1c([2H])c([2H])c(OP(=O)(OCCCC)OCCCC)c([2H])c1[2H].
What is the InChIKey of dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate?
The InChIKey is YICSVBJRVMLQNS-RAGZBHKVSA-N. The full InChI is InChI=1S/C14H23O4P/c1-3-5-12-16-19(15,17-13-6-4-2)18-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3/i7D,8D,9D,10D,11D.
What are the key properties of dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate?
dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate has a molecular weight of 291.34 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (2,3,4,5,6-pentadeuteriophenyl) phosphate is sourced from PubChem (CID 169438155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).