diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate

C20H36O6 — CID 141254947

IUPACdiethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
SMILESCCOC(=O)C(C)(C)CC(C(C)(C)C(=O)OCC)C(C)(C)C(=O)OCC
InChIInChI=1S/C20H36O6/c1-10-24-15(21)18(4,5)13-14(19(6,7)16(22)25-11-2)20(8,9)17(23)26-12-3/h14H,10-13H2,1-9H3
InChIKeyHPADYIJZQOOQHD-UHFFFAOYSA-N
MW372.50 g/mol
LogP3.76
Rot. Bonds10

About diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate

diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate (PubChem CID 141254947) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate.

Molecular Properties

Compound Namediethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
PubChem CID141254947
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Namediethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
SMILESCCOC(=O)C(C)(C)CC(C(C)(C)C(=O)OCC)C(C)(C)C(=O)OCC
InChIInChI=1S/C20H36O6/c1-10-24-15(21)18(4,5)13-14(19(6,7)16(22)25-11-2)20(8,9)17(23)26-12-3/h14H,10-13H2,1-9H3
InChIKeyHPADYIJZQOOQHD-UHFFFAOYSA-N
XLogP3.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-2,2,4-trimethylpentanoate
CID 123521553
ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255
ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate
CID 135339215
ethyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 129270991
ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate
CID 131852903
1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate
CID 59893524
ethyl 4-amino-7-(diethylamino)-2,2-dimethyl-7-oxoheptanoate
CID 164685011

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate?
The IUPAC name of diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate (CID 141254947) is diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate.
What is the SMILES notation for diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate?
The canonical SMILES for diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate is CCOC(=O)C(C)(C)CC(C(C)(C)C(=O)OCC)C(C)(C)C(=O)OCC.
What is the InChIKey of diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate?
The InChIKey is HPADYIJZQOOQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c1-10-24-15(21)18(4,5)13-14(19(6,7)16(22)25-11-2)20(8,9)17(23)26-12-3/h14H,10-13H2,1-9H3.
What are the key properties of diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate?
diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate has a molecular weight of 372.50 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate is sourced from PubChem (CID 141254947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).