ethyl 3,3-dimethoxybutanoate

C8H16O4 — CID 11579213

IUPACethyl 3,3-dimethoxybutanoate
SMILESCCOC(=O)CC(C)(OC)OC
InChIInChI=1S/C8H16O4/c1-5-12-7(9)6-8(2,10-3)11-4/h5-6H2,1-4H3
InChIKeyUJSBKNOQMXTSBK-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.95
Rot. Bonds5

About ethyl 3,3-dimethoxybutanoate

ethyl 3,3-dimethoxybutanoate (PubChem CID 11579213) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is ethyl 3,3-dimethoxybutanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethoxybutanoate
PubChem CID11579213
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Nameethyl 3,3-dimethoxybutanoate
SMILESCCOC(=O)CC(C)(OC)OC
InChIInChI=1S/C8H16O4/c1-5-12-7(9)6-8(2,10-3)11-4/h5-6H2,1-4H3
InChIKeyUJSBKNOQMXTSBK-UHFFFAOYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.95
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-dimethoxybutanoate?
The IUPAC name of ethyl 3,3-dimethoxybutanoate (CID 11579213) is ethyl 3,3-dimethoxybutanoate.
What is the SMILES notation for ethyl 3,3-dimethoxybutanoate?
The canonical SMILES for ethyl 3,3-dimethoxybutanoate is CCOC(=O)CC(C)(OC)OC.
What is the InChIKey of ethyl 3,3-dimethoxybutanoate?
The InChIKey is UJSBKNOQMXTSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-5-12-7(9)6-8(2,10-3)11-4/h5-6H2,1-4H3.
What are the key properties of ethyl 3,3-dimethoxybutanoate?
ethyl 3,3-dimethoxybutanoate has a molecular weight of 176.21 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethoxybutanoate is sourced from PubChem (CID 11579213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).