1-[acetyl(phosphorosomethyl)boranyl]ethanone

C5H8BO3P — CID 162170534

IUPAC1-[acetyl(phosphorosomethyl)boranyl]ethanone
SMILESCC(=O)B(CP=O)C(C)=O
InChIInChI=1S/C5H8BO3P/c1-4(7)6(3-10-9)5(2)8/h3H2,1-2H3
InChIKeyMYCHTYMVUUATAF-UHFFFAOYSA-N
MW157.90 g/mol
LogP0.57
Rot. Bonds4

About 1-[acetyl(phosphorosomethyl)boranyl]ethanone

1-[acetyl(phosphorosomethyl)boranyl]ethanone (PubChem CID 162170534) has the molecular formula C5H8BO3P and a molecular weight of 157.90 g/mol. Its IUPAC name is 1-[acetyl(phosphorosomethyl)boranyl]ethanone.

Molecular Properties

Compound Name1-[acetyl(phosphorosomethyl)boranyl]ethanone
PubChem CID162170534
Molecular FormulaC5H8BO3P
Molecular Weight157.90 g/mol
Exact Mass158.03
IUPAC Name1-[acetyl(phosphorosomethyl)boranyl]ethanone
SMILESCC(=O)B(CP=O)C(C)=O
InChIInChI=1S/C5H8BO3P/c1-4(7)6(3-10-9)5(2)8/h3H2,1-2H3
InChIKeyMYCHTYMVUUATAF-UHFFFAOYSA-N
XLogP0.57
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.90
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[acetyl(phosphorosomethyl)boranyl]ethanone?
The IUPAC name of 1-[acetyl(phosphorosomethyl)boranyl]ethanone (CID 162170534) is 1-[acetyl(phosphorosomethyl)boranyl]ethanone.
What is the SMILES notation for 1-[acetyl(phosphorosomethyl)boranyl]ethanone?
The canonical SMILES for 1-[acetyl(phosphorosomethyl)boranyl]ethanone is CC(=O)B(CP=O)C(C)=O.
What is the InChIKey of 1-[acetyl(phosphorosomethyl)boranyl]ethanone?
The InChIKey is MYCHTYMVUUATAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BO3P/c1-4(7)6(3-10-9)5(2)8/h3H2,1-2H3.
What are the key properties of 1-[acetyl(phosphorosomethyl)boranyl]ethanone?
1-[acetyl(phosphorosomethyl)boranyl]ethanone has a molecular weight of 157.90 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[acetyl(phosphorosomethyl)boranyl]ethanone is sourced from PubChem (CID 162170534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).