diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate

C12H22O5 — CID 103972920

IUPACdiethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(CCO)(C(=O)OCC)C(C)C
InChIInChI=1S/C12H22O5/c1-5-16-10(14)12(7-8-13,9(3)4)11(15)17-6-2/h9,13H,5-8H2,1-4H3
InChIKeyKMFTXSNQRRBLOC-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.14
Rot. Bonds7

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

diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate (PubChem CID 103972920) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
PubChem CID103972920
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namediethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(CCO)(C(=O)OCC)C(C)C
InChIInChI=1S/C12H22O5/c1-5-16-10(14)12(7-8-13,9(3)4)11(15)17-6-2/h9,13H,5-8H2,1-4H3
InChIKeyKMFTXSNQRRBLOC-UHFFFAOYSA-N
XLogP1.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
CID 103972941
diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
CID 113360273
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268
diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate
CID 103972944
2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid
CID 114477820
1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
CID 118967839
dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073673
dipropyl 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073622
ethyl 3-hydroxy-2,2-dimethoxybutanoate
CID 88708132
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate?
The IUPAC name of diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate (CID 103972920) is diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate?
The canonical SMILES for diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate is CCOC(=O)C(CCO)(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate?
The InChIKey is KMFTXSNQRRBLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-16-10(14)12(7-8-13,9(3)4)11(15)17-6-2/h9,13H,5-8H2,1-4H3.
What are the key properties of diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate?
diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate has a molecular weight of 246.30 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate is sourced from PubChem (CID 103972920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).