diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate

C16H30O4 — CID 103972944

IUPACdiethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(CC(CC)CC)(C(=O)OCC)C(C)C
InChIInChI=1S/C16H30O4/c1-7-13(8-2)11-16(12(5)6,14(17)19-9-3)15(18)20-10-4/h12-13H,7-11H2,1-6H3
InChIKeyILFQXFPRJIIWJR-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.58
Rot. Bonds9

About diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate

diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate (PubChem CID 103972944) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate
PubChem CID103972944
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namediethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(CC(CC)CC)(C(=O)OCC)C(C)C
InChIInChI=1S/C16H30O4/c1-7-13(8-2)11-16(12(5)6,14(17)19-9-3)15(18)20-10-4/h12-13H,7-11H2,1-6H3
InChIKeyILFQXFPRJIIWJR-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
CID 103972920
1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
CID 118967839
diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
CID 113360273
diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
CID 103972941
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268
2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid
CID 114477820
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
ethyl 3-hydroxy-2,2-dimethoxybutanoate
CID 88708132
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate
CID 640280

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate?
The IUPAC name of diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate (CID 103972944) is diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate?
The canonical SMILES for diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate is CCOC(=O)C(CC(CC)CC)(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate?
The InChIKey is ILFQXFPRJIIWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-7-13(8-2)11-16(12(5)6,14(17)19-9-3)15(18)20-10-4/h12-13H,7-11H2,1-6H3.
What are the key properties of diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate?
diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate is sourced from PubChem (CID 103972944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).