bis(2-bromoethyl) undecyl phosphate

C15H31Br2O4P — CID 54074292

IUPACbis(2-bromoethyl) undecyl phosphate
SMILESCCCCCCCCCCCOP(=O)(OCCBr)OCCBr
InChIInChI=1S/C15H31Br2O4P/c1-2-3-4-5-6-7-8-9-10-13-19-22(18,20-14-11-16)21-15-12-17/h2-15H2,1H3
InChIKeyMIPNQAFFYJPYAQ-UHFFFAOYSA-N
MW466.19 g/mol
LogP6.46
Rot. Bonds17

About bis(2-bromoethyl) undecyl phosphate

bis(2-bromoethyl) undecyl phosphate (PubChem CID 54074292) has the molecular formula C15H31Br2O4P and a molecular weight of 466.19 g/mol. Its IUPAC name is bis(2-bromoethyl) undecyl phosphate.

Molecular Properties

Compound Namebis(2-bromoethyl) undecyl phosphate
PubChem CID54074292
Molecular FormulaC15H31Br2O4P
Molecular Weight466.19 g/mol
Exact Mass464.03
IUPAC Namebis(2-bromoethyl) undecyl phosphate
SMILESCCCCCCCCCCCOP(=O)(OCCBr)OCCBr
InChIInChI=1S/C15H31Br2O4P/c1-2-3-4-5-6-7-8-9-10-13-19-22(18,20-14-11-16)21-15-12-17/h2-15H2,1H3
InChIKeyMIPNQAFFYJPYAQ-UHFFFAOYSA-N
XLogP6.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.19
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
azane;didodecyl ethyl phosphate
CID 170436215
tris(3-pentadecoxypropyl) phosphate
CID 126525532
2-hydroxyethyl ditridecyl phosphate
CID 86141691
decyl 2-hydroxyethyl propyl phosphate
CID 151935129

Frequently Asked Questions

What is the IUPAC name of bis(2-bromoethyl) undecyl phosphate?
The IUPAC name of bis(2-bromoethyl) undecyl phosphate (CID 54074292) is bis(2-bromoethyl) undecyl phosphate.
What is the SMILES notation for bis(2-bromoethyl) undecyl phosphate?
The canonical SMILES for bis(2-bromoethyl) undecyl phosphate is CCCCCCCCCCCOP(=O)(OCCBr)OCCBr.
What is the InChIKey of bis(2-bromoethyl) undecyl phosphate?
The InChIKey is MIPNQAFFYJPYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31Br2O4P/c1-2-3-4-5-6-7-8-9-10-13-19-22(18,20-14-11-16)21-15-12-17/h2-15H2,1H3.
What are the key properties of bis(2-bromoethyl) undecyl phosphate?
bis(2-bromoethyl) undecyl phosphate has a molecular weight of 466.19 g/mol, XLogP of 6.46, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromoethyl) undecyl phosphate is sourced from PubChem (CID 54074292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).