1-bromo-1-dimethoxyphosphorylhexan-2-ol

C8H18BrO4P — CID 22399764

IUPAC1-bromo-1-dimethoxyphosphorylhexan-2-ol
SMILESCCCCC(O)C(Br)P(=O)(OC)OC
InChIInChI=1S/C8H18BrO4P/c1-4-5-6-7(10)8(9)14(11,12-2)13-3/h7-8,10H,4-6H2,1-3H3
InChIKeyIRUARGXPDVPBDB-UHFFFAOYSA-N
MW289.11 g/mol
LogP2.74
Rot. Bonds7

About 1-bromo-1-dimethoxyphosphorylhexan-2-ol

1-bromo-1-dimethoxyphosphorylhexan-2-ol (PubChem CID 22399764) has the molecular formula C8H18BrO4P and a molecular weight of 289.11 g/mol. Its IUPAC name is 1-bromo-1-dimethoxyphosphorylhexan-2-ol.

Molecular Properties

Compound Name1-bromo-1-dimethoxyphosphorylhexan-2-ol
PubChem CID22399764
Molecular FormulaC8H18BrO4P
Molecular Weight289.11 g/mol
Exact Mass288.01
IUPAC Name1-bromo-1-dimethoxyphosphorylhexan-2-ol
SMILESCCCCC(O)C(Br)P(=O)(OC)OC
InChIInChI=1S/C8H18BrO4P/c1-4-5-6-7(10)8(9)14(11,12-2)13-3/h7-8,10H,4-6H2,1-3H3
InChIKeyIRUARGXPDVPBDB-UHFFFAOYSA-N
XLogP2.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-dimethoxyphosphorylhexan-2-ol?
The IUPAC name of 1-bromo-1-dimethoxyphosphorylhexan-2-ol (CID 22399764) is 1-bromo-1-dimethoxyphosphorylhexan-2-ol.
What is the SMILES notation for 1-bromo-1-dimethoxyphosphorylhexan-2-ol?
The canonical SMILES for 1-bromo-1-dimethoxyphosphorylhexan-2-ol is CCCCC(O)C(Br)P(=O)(OC)OC.
What is the InChIKey of 1-bromo-1-dimethoxyphosphorylhexan-2-ol?
The InChIKey is IRUARGXPDVPBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrO4P/c1-4-5-6-7(10)8(9)14(11,12-2)13-3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 1-bromo-1-dimethoxyphosphorylhexan-2-ol?
1-bromo-1-dimethoxyphosphorylhexan-2-ol has a molecular weight of 289.11 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-dimethoxyphosphorylhexan-2-ol is sourced from PubChem (CID 22399764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).