diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate

C31H40O6 — CID 57350685

IUPACdiethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)(C(C(=O)C(C)(C)C)c1ccccc1)C(C(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C31H40O6/c1-9-36-27(34)31(28(35)37-10-2,23(25(32)29(3,4)5)21-17-13-11-14-18-21)24(26(33)30(6,7)8)22-19-15-12-16-20-22/h11-20,23-24H,9-10H2,1-8H3
InChIKeyGUTXAQHBCRDYTA-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.90
Rot. Bonds10

About diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate

diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate (PubChem CID 57350685) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
PubChem CID57350685
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Namediethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)(C(C(=O)C(C)(C)C)c1ccccc1)C(C(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C31H40O6/c1-9-36-27(34)31(28(35)37-10-2,23(25(32)29(3,4)5)21-17-13-11-14-18-21)24(26(33)30(6,7)8)22-19-15-12-16-20-22/h11-20,23-24H,9-10H2,1-8H3
InChIKeyGUTXAQHBCRDYTA-UHFFFAOYSA-N
XLogP5.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
CID 102242841
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
ethyl 2-methyl-2-(phenylcarbamoyl)butanoate
CID 142008434
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 2-(benzenesulfinyl)-2-methylpropanoate
CID 14906951
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate
CID 102168134

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate?
The IUPAC name of diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate (CID 57350685) is diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate.
What is the SMILES notation for diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate?
The canonical SMILES for diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate is CCOC(=O)C(C(=O)OCC)(C(C(=O)C(C)(C)C)c1ccccc1)C(C(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate?
The InChIKey is GUTXAQHBCRDYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6/c1-9-36-27(34)31(28(35)37-10-2,23(25(32)29(3,4)5)21-17-13-11-14-18-21)24(26(33)30(6,7)8)22-19-15-12-16-20-22/h11-20,23-24H,9-10H2,1-8H3.
What are the key properties of diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate?
diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate has a molecular weight of 508.66 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate is sourced from PubChem (CID 57350685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).