4-ethoxy-1,1-dimethoxybutan-2-one

C8H16O4 — CID 11615271

IUPAC4-ethoxy-1,1-dimethoxybutan-2-one
SMILESCCOCCC(=O)C(OC)OC
InChIInChI=1S/C8H16O4/c1-4-12-6-5-7(9)8(10-2)11-3/h8H,4-6H2,1-3H3
InChIKeyOQEHAMOKOXYATG-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.60
Rot. Bonds7

About 4-ethoxy-1,1-dimethoxybutan-2-one

4-ethoxy-1,1-dimethoxybutan-2-one (PubChem CID 11615271) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 4-ethoxy-1,1-dimethoxybutan-2-one.

Molecular Properties

Compound Name4-ethoxy-1,1-dimethoxybutan-2-one
PubChem CID11615271
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name4-ethoxy-1,1-dimethoxybutan-2-one
SMILESCCOCCC(=O)C(OC)OC
InChIInChI=1S/C8H16O4/c1-4-12-6-5-7(9)8(10-2)11-3/h8H,4-6H2,1-3H3
InChIKeyOQEHAMOKOXYATG-UHFFFAOYSA-N
XLogP0.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1,1-dimethoxybutan-2-one?
The IUPAC name of 4-ethoxy-1,1-dimethoxybutan-2-one (CID 11615271) is 4-ethoxy-1,1-dimethoxybutan-2-one.
What is the SMILES notation for 4-ethoxy-1,1-dimethoxybutan-2-one?
The canonical SMILES for 4-ethoxy-1,1-dimethoxybutan-2-one is CCOCCC(=O)C(OC)OC.
What is the InChIKey of 4-ethoxy-1,1-dimethoxybutan-2-one?
The InChIKey is OQEHAMOKOXYATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-4-12-6-5-7(9)8(10-2)11-3/h8H,4-6H2,1-3H3.
What are the key properties of 4-ethoxy-1,1-dimethoxybutan-2-one?
4-ethoxy-1,1-dimethoxybutan-2-one has a molecular weight of 176.21 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,1-dimethoxybutan-2-one is sourced from PubChem (CID 11615271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).