4,4-diethoxybutan-2-one

C8H16O3 — CID 536884

IUPAC4,4-diethoxybutan-2-one
SMILESCCOC(CC(C)=O)OCC
InChIInChI=1S/C8H16O3/c1-4-10-8(11-5-2)6-7(3)9/h8H,4-6H2,1-3H3
InChIKeyMLNXBDIOCRSFNI-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.36
Rot. Bonds6

About 4,4-diethoxybutan-2-one

4,4-diethoxybutan-2-one (PubChem CID 536884) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 4,4-diethoxybutan-2-one.

Molecular Properties

Compound Name4,4-diethoxybutan-2-one
PubChem CID536884
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name4,4-diethoxybutan-2-one
SMILESCCOC(CC(C)=O)OCC
InChIInChI=1S/C8H16O3/c1-4-10-8(11-5-2)6-7(3)9/h8H,4-6H2,1-3H3
InChIKeyMLNXBDIOCRSFNI-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,4-diethoxybutan-2-one?
The IUPAC name of 4,4-diethoxybutan-2-one (CID 536884) is 4,4-diethoxybutan-2-one.
What is the SMILES notation for 4,4-diethoxybutan-2-one?
The canonical SMILES for 4,4-diethoxybutan-2-one is CCOC(CC(C)=O)OCC.
What is the InChIKey of 4,4-diethoxybutan-2-one?
The InChIKey is MLNXBDIOCRSFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-4-10-8(11-5-2)6-7(3)9/h8H,4-6H2,1-3H3.
What are the key properties of 4,4-diethoxybutan-2-one?
4,4-diethoxybutan-2-one has a molecular weight of 160.21 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxybutan-2-one is sourced from PubChem (CID 536884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).