diethyl 3-hydroxy-2,2-dimethylbutanedioate

C10H18O5 — CID 589302

IUPACdiethyl 3-hydroxy-2,2-dimethylbutanedioate
SMILESCCOC(=O)C(O)C(C)(C)C(=O)OCC
InChIInChI=1S/C10H18O5/c1-5-14-8(12)7(11)10(3,4)9(13)15-6-2/h7,11H,5-6H2,1-4H3
InChIKeyHXUBKVPHEFDAPK-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.50
Rot. Bonds5

About diethyl 3-hydroxy-2,2-dimethylbutanedioate

diethyl 3-hydroxy-2,2-dimethylbutanedioate (PubChem CID 589302) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is diethyl 3-hydroxy-2,2-dimethylbutanedioate.

Molecular Properties

Compound Namediethyl 3-hydroxy-2,2-dimethylbutanedioate
PubChem CID589302
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Namediethyl 3-hydroxy-2,2-dimethylbutanedioate
SMILESCCOC(=O)C(O)C(C)(C)C(=O)OCC
InChIInChI=1S/C10H18O5/c1-5-14-8(12)7(11)10(3,4)9(13)15-6-2/h7,11H,5-6H2,1-4H3
InChIKeyHXUBKVPHEFDAPK-UHFFFAOYSA-N
XLogP0.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze diethyl 3-hydroxy-2,2-dimethylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 3-hydroxy-2,2-dimethylbutanedioate?
The IUPAC name of diethyl 3-hydroxy-2,2-dimethylbutanedioate (CID 589302) is diethyl 3-hydroxy-2,2-dimethylbutanedioate.
What is the SMILES notation for diethyl 3-hydroxy-2,2-dimethylbutanedioate?
The canonical SMILES for diethyl 3-hydroxy-2,2-dimethylbutanedioate is CCOC(=O)C(O)C(C)(C)C(=O)OCC.
What is the InChIKey of diethyl 3-hydroxy-2,2-dimethylbutanedioate?
The InChIKey is HXUBKVPHEFDAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-5-14-8(12)7(11)10(3,4)9(13)15-6-2/h7,11H,5-6H2,1-4H3.
What are the key properties of diethyl 3-hydroxy-2,2-dimethylbutanedioate?
diethyl 3-hydroxy-2,2-dimethylbutanedioate has a molecular weight of 218.25 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-hydroxy-2,2-dimethylbutanedioate is sourced from PubChem (CID 589302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).