3-[ethoxy(methyl)phosphoryl]butan-2-one

C7H15O3P — CID 88588834

IUPAC3-[ethoxy(methyl)phosphoryl]butan-2-one
SMILESCCOP(C)(=O)C(C)C(C)=O
InChIInChI=1S/C7H15O3P/c1-5-10-11(4,9)7(3)6(2)8/h7H,5H2,1-4H3
InChIKeyBSQPOJACTGETTJ-UHFFFAOYSA-N
MW178.17 g/mol
LogP1.91
Rot. Bonds4

About 3-[ethoxy(methyl)phosphoryl]butan-2-one

3-[ethoxy(methyl)phosphoryl]butan-2-one (PubChem CID 88588834) has the molecular formula C7H15O3P and a molecular weight of 178.17 g/mol. Its IUPAC name is 3-[ethoxy(methyl)phosphoryl]butan-2-one.

Molecular Properties

Compound Name3-[ethoxy(methyl)phosphoryl]butan-2-one
PubChem CID88588834
Molecular FormulaC7H15O3P
Molecular Weight178.17 g/mol
Exact Mass178.08
IUPAC Name3-[ethoxy(methyl)phosphoryl]butan-2-one
SMILESCCOP(C)(=O)C(C)C(C)=O
InChIInChI=1S/C7H15O3P/c1-5-10-11(4,9)7(3)6(2)8/h7H,5H2,1-4H3
InChIKeyBSQPOJACTGETTJ-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[ethoxy(methyl)phosphoryl]propanoic acid
CID 87306109
[ethoxy(methyl)phosphoryl]formamide
CID 174260075
acetic acid;triethyl phosphate
CID 161446956
ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
CID 98182463
2-methylpropanamide;triethyl phosphate
CID 155316510
(1-acetyloxy-2-oxopropyl)-ethoxyphosphinic acid
CID 140811017
methyl 3-diethoxyphosphorylbutanoate
CID 14418068
methyl-(2-methyl-3-oxobutoxy)phosphinic acid
CID 89028754
3-(N-diethoxyphosphorylanilino)butan-2-one
CID 101459765
N-[(E)-2-[ethoxy(methyl)phosphoryl]prop-1-enyl]acetamide
CID 14658582
1-cyclopropyl-2-diethoxyphosphorylpropan-1-one
CID 71426215
(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
CID 11481490

Frequently Asked Questions

What is the IUPAC name of 3-[ethoxy(methyl)phosphoryl]butan-2-one?
The IUPAC name of 3-[ethoxy(methyl)phosphoryl]butan-2-one (CID 88588834) is 3-[ethoxy(methyl)phosphoryl]butan-2-one.
What is the SMILES notation for 3-[ethoxy(methyl)phosphoryl]butan-2-one?
The canonical SMILES for 3-[ethoxy(methyl)phosphoryl]butan-2-one is CCOP(C)(=O)C(C)C(C)=O.
What is the InChIKey of 3-[ethoxy(methyl)phosphoryl]butan-2-one?
The InChIKey is BSQPOJACTGETTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O3P/c1-5-10-11(4,9)7(3)6(2)8/h7H,5H2,1-4H3.
What are the key properties of 3-[ethoxy(methyl)phosphoryl]butan-2-one?
3-[ethoxy(methyl)phosphoryl]butan-2-one has a molecular weight of 178.17 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxy(methyl)phosphoryl]butan-2-one is sourced from PubChem (CID 88588834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).