2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one

C28H50O6 — CID 162233546

IUPAC2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one
SMILESC.C.C.C.C.COC(Cc1ccccc1)(C(C)=O)C(=O)O.COC(Cc1ccccc1)C(C)=O.[H][2H]
InChIInChI=1S/C12H14O4.C11H14O2.5CH4.H2/c1-9(13)12(16-2,11(14)15)8-10-6-4-3-5-7-10;1-9(12)11(13-2)8-10-6-4-3-5-7-10;;;;;;/h3-7H,8H2,1-2H3,(H,14,15);3-7,11H,8H2,1-2H3;5*1H4;1H/i;;;;;;;1+1
InChIKeyZVTLFMDBDZHEKI-MXGYIUITSA-N
MW483.71 g/mol
LogP6.55
Rot. Bonds9

About 2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one

2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one (PubChem CID 162233546) has the molecular formula C28H50O6 and a molecular weight of 483.71 g/mol. Its IUPAC name is 2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one.

Molecular Properties

Compound Name2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one
PubChem CID162233546
Molecular FormulaC28H50O6
Molecular Weight483.71 g/mol
Exact Mass483.37
IUPAC Name2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one
SMILESC.C.C.C.C.COC(Cc1ccccc1)(C(C)=O)C(=O)O.COC(Cc1ccccc1)C(C)=O.[H][2H]
InChIInChI=1S/C12H14O4.C11H14O2.5CH4.H2/c1-9(13)12(16-2,11(14)15)8-10-6-4-3-5-7-10;1-9(12)11(13-2)8-10-6-4-3-5-7-10;;;;;;/h3-7H,8H2,1-2H3,(H,14,15);3-7,11H,8H2,1-2H3;5*1H4;1H/i;;;;;;;1+1
InChIKeyZVTLFMDBDZHEKI-MXGYIUITSA-N
XLogP6.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.71
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride
CID 160949495
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
3-methoxybutan-2-one;3-methoxy-5-methylhexan-2-one;3-methoxy-4-phenylbutan-2-one
CID 159455035
2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride
CID 159539764
2-methoxy-3-phenylpropanethioic S-acid
CID 154225885
3-aminooxy-4-phenylbutan-2-one
CID 177137013
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride
CID 157174680
2-benzyl-2-(3-hydroxy-2-methoxypropoxy)propanedioic acid
CID 146282837
2-methoxy-1,5-diphenylpentan-3-one
CID 50994790
(3Z)-2-benzyl-3-hydrazinyl-3-hydrazinylidene-2-methoxypropanoic acid;ethane
CID 153379167

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one?
The IUPAC name of 2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one (CID 162233546) is 2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one.
What is the SMILES notation for 2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one?
The canonical SMILES for 2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one is C.C.C.C.C.COC(Cc1ccccc1)(C(C)=O)C(=O)O.COC(Cc1ccccc1)C(C)=O.[H][2H].
What is the InChIKey of 2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one?
The InChIKey is ZVTLFMDBDZHEKI-MXGYIUITSA-N. The full InChI is InChI=1S/C12H14O4.C11H14O2.5CH4.H2/c1-9(13)12(16-2,11(14)15)8-10-6-4-3-5-7-10;1-9(12)11(13-2)8-10-6-4-3-5-7-10;;;;;;/h3-7H,8H2,1-2H3,(H,14,15);3-7,11H,8H2,1-2H3;5*1H4;1H/i;;;;;;;1+1.
What are the key properties of 2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one?
2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one has a molecular weight of 483.71 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one is sourced from PubChem (CID 162233546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).