ethyl 3,3-diethoxy-2,2-dimethylpropanoate

C11H22O4 — CID 518338

IUPACethyl 3,3-diethoxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(OCC)OCC
InChIInChI=1S/C11H22O4/c1-6-13-9(12)11(4,5)10(14-7-2)15-8-3/h10H,6-8H2,1-5H3
InChIKeyNCXYYMZLOQQCRW-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.97
Rot. Bonds7

About ethyl 3,3-diethoxy-2,2-dimethylpropanoate

ethyl 3,3-diethoxy-2,2-dimethylpropanoate (PubChem CID 518338) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is ethyl 3,3-diethoxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3,3-diethoxy-2,2-dimethylpropanoate
PubChem CID518338
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Nameethyl 3,3-diethoxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(OCC)OCC
InChIInChI=1S/C11H22O4/c1-6-13-9(12)11(4,5)10(14-7-2)15-8-3/h10H,6-8H2,1-5H3
InChIKeyNCXYYMZLOQQCRW-UHFFFAOYSA-N
XLogP1.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-diethoxy-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3,3-diethoxy-2,2-dimethylpropanoate (CID 518338) is ethyl 3,3-diethoxy-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3,3-diethoxy-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3,3-diethoxy-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)C(OCC)OCC.
What is the InChIKey of ethyl 3,3-diethoxy-2,2-dimethylpropanoate?
The InChIKey is NCXYYMZLOQQCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-6-13-9(12)11(4,5)10(14-7-2)15-8-3/h10H,6-8H2,1-5H3.
What are the key properties of ethyl 3,3-diethoxy-2,2-dimethylpropanoate?
ethyl 3,3-diethoxy-2,2-dimethylpropanoate has a molecular weight of 218.29 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-diethoxy-2,2-dimethylpropanoate is sourced from PubChem (CID 518338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).