2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate

C21H44BrO6P — CID 10323811

IUPAC2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate
SMILESCCCCC(CCCC)CCCCCCOCC(COP(=O)(O)OCCBr)OC
InChIInChI=1S/C21H44BrO6P/c1-4-6-12-20(13-7-5-2)14-10-8-9-11-16-26-18-21(25-3)19-28-29(23,24)27-17-15-22/h20-21H,4-19H2,1-3H3,(H,23,24)
InChIKeyXEAMBSKMWMXUBV-UHFFFAOYSA-N
MW503.46 g/mol
LogP6.49
Rot. Bonds22

About 2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate

2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate (PubChem CID 10323811) has the molecular formula C21H44BrO6P and a molecular weight of 503.46 g/mol. Its IUPAC name is 2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate
PubChem CID10323811
Molecular FormulaC21H44BrO6P
Molecular Weight503.46 g/mol
Exact Mass502.21
IUPAC Name2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate
SMILESCCCCC(CCCC)CCCCCCOCC(COP(=O)(O)OCCBr)OC
InChIInChI=1S/C21H44BrO6P/c1-4-6-12-20(13-7-5-2)14-10-8-9-11-16-26-18-21(25-3)19-28-29(23,24)27-17-15-22/h20-21H,4-19H2,1-3H3,(H,23,24)
InChIKeyXEAMBSKMWMXUBV-UHFFFAOYSA-N
XLogP6.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate
CID 98047037
[(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate
CID 98047054
1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one
CID 10076891
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 88685812
(3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate
CID 70480979
[2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate
CID 54514426
[1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-octadecan-2-ylsulfanylpropan-2-yl] methyl carbonate
CID 88695010
[2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate
CID 58404338
2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate?
The IUPAC name of 2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate (CID 10323811) is 2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate.
What is the SMILES notation for 2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate?
The canonical SMILES for 2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate is CCCCC(CCCC)CCCCCCOCC(COP(=O)(O)OCCBr)OC.
What is the InChIKey of 2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate?
The InChIKey is XEAMBSKMWMXUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44BrO6P/c1-4-6-12-20(13-7-5-2)14-10-8-9-11-16-26-18-21(25-3)19-28-29(23,24)27-17-15-22/h20-21H,4-19H2,1-3H3,(H,23,24).
What are the key properties of 2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate?
2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate has a molecular weight of 503.46 g/mol, XLogP of 6.49, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate is sourced from PubChem (CID 10323811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).