ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate

C14H28O4 — CID 14718694

IUPACethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(CC(OCC)OCC)C(C)(C)C
InChIInChI=1S/C14H28O4/c1-7-16-12(17-8-2)10-11(14(4,5)6)13(15)18-9-3/h11-12H,7-10H2,1-6H3
InChIKeyZFGZWYURJBMCLR-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.00
Rot. Bonds8

About ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate

ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate (PubChem CID 14718694) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate
PubChem CID14718694
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Nameethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(CC(OCC)OCC)C(C)(C)C
InChIInChI=1S/C14H28O4/c1-7-16-12(17-8-2)10-11(14(4,5)6)13(15)18-9-3/h11-12H,7-10H2,1-6H3
InChIKeyZFGZWYURJBMCLR-UHFFFAOYSA-N
XLogP3.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate 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 ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate (CID 14718694) is ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate is CCOC(=O)C(CC(OCC)OCC)C(C)(C)C.
What is the InChIKey of ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate?
The InChIKey is ZFGZWYURJBMCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-7-16-12(17-8-2)10-11(14(4,5)6)13(15)18-9-3/h11-12H,7-10H2,1-6H3.
What are the key properties of ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate?
ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate has a molecular weight of 260.37 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-diethoxyethyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 14718694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).