diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate

C15H28O5 — CID 103972541

IUPACdiethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate
SMILESCCOC(=O)C(C)(CCOCCC(C)C)C(=O)OCC
InChIInChI=1S/C15H28O5/c1-6-19-13(16)15(5,14(17)20-7-2)9-11-18-10-8-12(3)4/h12H,6-11H2,1-5H3
InChIKeyWFGPSNJKPBVYGD-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.57
Rot. Bonds10

About diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate

diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate (PubChem CID 103972541) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate
PubChem CID103972541
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Namediethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate
SMILESCCOC(=O)C(C)(CCOCCC(C)C)C(=O)OCC
InChIInChI=1S/C15H28O5/c1-6-19-13(16)15(5,14(17)20-7-2)9-11-18-10-8-12(3)4/h12H,6-11H2,1-5H3
InChIKeyWFGPSNJKPBVYGD-UHFFFAOYSA-N
XLogP2.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate
CID 106488335
ethyl 2,2-difluoro-3-hydroxy-3,6-dimethylheptanoate
CID 62398779
ethyl 2-(hydroxycarbamoyl)-5-methyl-2-(3-methylbutyl)hexanoate
CID 139661267
ethyl 4-[2-(2-methoxyethoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanoate
CID 104565270
2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol
CID 106508329
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid
CID 113360401
ethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-(3-methylbutyl)hexanoate
CID 134864009
diethyl 2-[(3S)-4-chloro-3-[(2-methylpropan-2-yl)oxy]butyl]-2-methylpropanedioate
CID 122659951
ethyl 2-amino-4-(3-methoxy-3-methylbutoxy)butanoate
CID 106666825
ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756311
2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
CID 103973740

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate (CID 103972541) is diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate is CCOC(=O)C(C)(CCOCCC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate?
The InChIKey is WFGPSNJKPBVYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5/c1-6-19-13(16)15(5,14(17)20-7-2)9-11-18-10-8-12(3)4/h12H,6-11H2,1-5H3.
What are the key properties of diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate?
diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate has a molecular weight of 288.38 g/mol, XLogP of 2.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[2-(3-methylbutoxy)ethyl]propanedioate is sourced from PubChem (CID 103972541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).