bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate

C13H21Br6O5P — CID 88832949

IUPACbis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate
SMILESC=CC(O)OP(=O)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr
InChIInChI=1S/C13H21Br6O5P/c1-2-11(20)24-25(21,22-9-12(3-14,4-15)5-16)23-10-13(6-17,7-18)8-19/h2,11,20H,1,3-10H2
InChIKeyLBSGIBDAEZRWOS-UHFFFAOYSA-N
MW767.70 g/mol
LogP5.99
Rot. Bonds15

About bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate

bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate (PubChem CID 88832949) has the molecular formula C13H21Br6O5P and a molecular weight of 767.70 g/mol. Its IUPAC name is bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate.

Molecular Properties

Compound Namebis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate
PubChem CID88832949
Molecular FormulaC13H21Br6O5P
Molecular Weight767.70 g/mol
Exact Mass761.62
IUPAC Namebis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate
SMILESC=CC(O)OP(=O)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr
InChIInChI=1S/C13H21Br6O5P/c1-2-11(20)24-25(21,22-9-12(3-14,4-15)5-16)23-10-13(6-17,7-18)8-19/h2,11,20H,1,3-10H2
InChIKeyLBSGIBDAEZRWOS-UHFFFAOYSA-N
XLogP5.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.70
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate?
The IUPAC name of bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate (CID 88832949) is bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate.
What is the SMILES notation for bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate?
The canonical SMILES for bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate is C=CC(O)OP(=O)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr.
What is the InChIKey of bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate?
The InChIKey is LBSGIBDAEZRWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br6O5P/c1-2-11(20)24-25(21,22-9-12(3-14,4-15)5-16)23-10-13(6-17,7-18)8-19/h2,11,20H,1,3-10H2.
What are the key properties of bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate?
bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate has a molecular weight of 767.70 g/mol, XLogP of 5.99, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-bromo-2,2-bis(bromomethyl)propyl] 1-hydroxyprop-2-enyl phosphate is sourced from PubChem (CID 88832949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).