(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate

C12H24O3 — CID 20767513

IUPAC(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
SMILESCCOC(OC(=O)C(C)(C)CC)C(C)C
InChIInChI=1S/C12H24O3/c1-7-12(5,6)11(13)15-10(9(3)4)14-8-2/h9-10H,7-8H2,1-6H3
InChIKeyFZMLCDKQTHGSEL-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.98
Rot. Bonds6

About (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate

(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate (PubChem CID 20767513) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
PubChem CID20767513
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
SMILESCCOC(OC(=O)C(C)(C)CC)C(C)C
InChIInChI=1S/C12H24O3/c1-7-12(5,6)11(13)15-10(9(3)4)14-8-2/h9-10H,7-8H2,1-6H3
InChIKeyFZMLCDKQTHGSEL-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-ethoxy-2-methylpropyl) 2,2-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 (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate?
The IUPAC name of (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate (CID 20767513) is (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate is CCOC(OC(=O)C(C)(C)CC)C(C)C.
What is the InChIKey of (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate?
The InChIKey is FZMLCDKQTHGSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-7-12(5,6)11(13)15-10(9(3)4)14-8-2/h9-10H,7-8H2,1-6H3.
What are the key properties of (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate?
(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate has a molecular weight of 216.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 20767513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).