diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate

C17H32O4 — CID 174611623

IUPACdiethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate
SMILESCCOC(=O)C(CC(CC)(CC)CC(C)C)C(=O)OCC
InChIInChI=1S/C17H32O4/c1-7-17(8-2,11-13(5)6)12-14(15(18)20-9-3)16(19)21-10-4/h13-14H,7-12H2,1-6H3
InChIKeyZBFQZSJHAZPUQU-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.97
Rot. Bonds10

About diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate

diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate (PubChem CID 174611623) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate
PubChem CID174611623
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namediethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate
SMILESCCOC(=O)C(CC(CC)(CC)CC(C)C)C(=O)OCC
InChIInChI=1S/C17H32O4/c1-7-17(8-2,11-13(5)6)12-14(15(18)20-9-3)16(19)21-10-4/h13-14H,7-12H2,1-6H3
InChIKeyZBFQZSJHAZPUQU-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.97
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 3,3-bis(2-methylpropyl)pentanedioate
CID 18618080
diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate
CID 59732132
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl 2-(iodomethyl)propanedioate
CID 71339629
4,4-bis(ethoxymethyl)-2-methylhexane
CID 89107052
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544
diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate
CID 89048831
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate
CID 23672133
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
diethyl 2-methylpropanedioate;zirconium
CID 174876844

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate?
The IUPAC name of diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate (CID 174611623) is diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate.
What is the SMILES notation for diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate?
The canonical SMILES for diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate is CCOC(=O)C(CC(CC)(CC)CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate?
The InChIKey is ZBFQZSJHAZPUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-7-17(8-2,11-13(5)6)12-14(15(18)20-9-3)16(19)21-10-4/h13-14H,7-12H2,1-6H3.
What are the key properties of diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate?
diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate has a molecular weight of 300.44 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2-diethyl-4-methylpentyl)propanedioate is sourced from PubChem (CID 174611623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).