2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate

C20H40BrO4P — CID 14856206

IUPAC2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCC/C=C/COP(=O)(O)OCCBr
InChIInChI=1S/C20H40BrO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-26(22,23)25-20-18-21/h16-17H,2-15,18-20H2,1H3,(H,22,23)/b17-16+
InChIKeyNIFNZKLHOPSUFT-WUKNDPDISA-N
MW455.41 g/mol
LogP7.55
Rot. Bonds20

About 2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate

2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate (PubChem CID 14856206) has the molecular formula C20H40BrO4P and a molecular weight of 455.41 g/mol. Its IUPAC name is 2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate
PubChem CID14856206
Molecular FormulaC20H40BrO4P
Molecular Weight455.41 g/mol
Exact Mass454.18
IUPAC Name2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCC/C=C/COP(=O)(O)OCCBr
InChIInChI=1S/C20H40BrO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-26(22,23)25-20-18-21/h16-17H,2-15,18-20H2,1H3,(H,22,23)/b17-16+
InChIKeyNIFNZKLHOPSUFT-WUKNDPDISA-N
XLogP7.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate
CID 6436967
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium
CID 91176227
3-bromopropyl octyl hydrogen phosphate
CID 170336027
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
CID 143491024
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate?
The IUPAC name of 2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate (CID 14856206) is 2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate.
What is the SMILES notation for 2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate?
The canonical SMILES for 2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate is CCCCCCCCCCCCCCC/C=C/COP(=O)(O)OCCBr.
What is the InChIKey of 2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate?
The InChIKey is NIFNZKLHOPSUFT-WUKNDPDISA-N. The full InChI is InChI=1S/C20H40BrO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-26(22,23)25-20-18-21/h16-17H,2-15,18-20H2,1H3,(H,22,23)/b17-16+.
What are the key properties of 2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate?
2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate has a molecular weight of 455.41 g/mol, XLogP of 7.55, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate is sourced from PubChem (CID 14856206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).