2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde

C8H16BrO4P — CID 3760305

IUPAC2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde
SMILESCC(C)OP(=O)(OC(C)C)C(Br)C=O
InChIInChI=1S/C8H16BrO4P/c1-6(2)12-14(11,8(9)5-10)13-7(3)4/h5-8H,1-4H3
InChIKeyXHGDJRFKXPWFJK-UHFFFAOYSA-N
MW287.09 g/mol
LogP2.95
Rot. Bonds6

About 2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde

2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde (PubChem CID 3760305) has the molecular formula C8H16BrO4P and a molecular weight of 287.09 g/mol. Its IUPAC name is 2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde.

Molecular Properties

Compound Name2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde
PubChem CID3760305
Molecular FormulaC8H16BrO4P
Molecular Weight287.09 g/mol
Exact Mass286.00
IUPAC Name2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde
SMILESCC(C)OP(=O)(OC(C)C)C(Br)C=O
InChIInChI=1S/C8H16BrO4P/c1-6(2)12-14(11,8(9)5-10)13-7(3)4/h5-8H,1-4H3
InChIKeyXHGDJRFKXPWFJK-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.09
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde?
The IUPAC name of 2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde (CID 3760305) is 2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde.
What is the SMILES notation for 2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde?
The canonical SMILES for 2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde is CC(C)OP(=O)(OC(C)C)C(Br)C=O.
What is the InChIKey of 2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde?
The InChIKey is XHGDJRFKXPWFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrO4P/c1-6(2)12-14(11,8(9)5-10)13-7(3)4/h5-8H,1-4H3.
What are the key properties of 2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde?
2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde has a molecular weight of 287.09 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde is sourced from PubChem (CID 3760305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).