dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate

C14H19O6P — CID 54215799

IUPACdimethoxyphosphoryl 2-acetyl-3-phenylbutanoate
SMILESCOP(=O)(OC)OC(=O)C(C(C)=O)C(C)c1ccccc1
InChIInChI=1S/C14H19O6P/c1-10(12-8-6-5-7-9-12)13(11(2)15)14(16)20-21(17,18-3)19-4/h5-10,13H,1-4H3
InChIKeyPZCBZDXZKUEOFA-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.94
Rot. Bonds7

About dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate

dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate (PubChem CID 54215799) has the molecular formula C14H19O6P and a molecular weight of 314.27 g/mol. Its IUPAC name is dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate.

Molecular Properties

Compound Namedimethoxyphosphoryl 2-acetyl-3-phenylbutanoate
PubChem CID54215799
Molecular FormulaC14H19O6P
Molecular Weight314.27 g/mol
Exact Mass314.09
IUPAC Namedimethoxyphosphoryl 2-acetyl-3-phenylbutanoate
SMILESCOP(=O)(OC)OC(=O)C(C(C)=O)C(C)c1ccccc1
InChIInChI=1S/C14H19O6P/c1-10(12-8-6-5-7-9-12)13(11(2)15)14(16)20-21(17,18-3)19-4/h5-10,13H,1-4H3
InChIKeyPZCBZDXZKUEOFA-UHFFFAOYSA-N
XLogP2.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetyl-3-phenylbutanoate
CID 12561390
2-acetyl-3-phenylbutanoic acid
CID 12561389
(1R,2R)-1-dimethoxyphosphoryl-2-phenylpropan-1-ol
CID 125471602
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
CID 101139804
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate
CID 67626799
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435

Frequently Asked Questions

What is the IUPAC name of dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate?
The IUPAC name of dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate (CID 54215799) is dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate.
What is the SMILES notation for dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate?
The canonical SMILES for dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate is COP(=O)(OC)OC(=O)C(C(C)=O)C(C)c1ccccc1.
What is the InChIKey of dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate?
The InChIKey is PZCBZDXZKUEOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O6P/c1-10(12-8-6-5-7-9-12)13(11(2)15)14(16)20-21(17,18-3)19-4/h5-10,13H,1-4H3.
What are the key properties of dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate?
dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate has a molecular weight of 314.27 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxyphosphoryl 2-acetyl-3-phenylbutanoate is sourced from PubChem (CID 54215799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).