4-butan-2-yloxybutan-2-one

C8H16O2 — CID 537747

IUPAC4-butan-2-yloxybutan-2-one
SMILESCCC(C)OCCC(C)=O
InChIInChI=1S/C8H16O2/c1-4-8(3)10-6-5-7(2)9/h8H,4-6H2,1-3H3
InChIKeyOVCAIYGWLZKIOR-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.78
Rot. Bonds5

About 4-butan-2-yloxybutan-2-one

4-butan-2-yloxybutan-2-one (PubChem CID 537747) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 4-butan-2-yloxybutan-2-one.

Molecular Properties

Compound Name4-butan-2-yloxybutan-2-one
PubChem CID537747
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name4-butan-2-yloxybutan-2-one
SMILESCCC(C)OCCC(C)=O
InChIInChI=1S/C8H16O2/c1-4-8(3)10-6-5-7(2)9/h8H,4-6H2,1-3H3
InChIKeyOVCAIYGWLZKIOR-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-butan-2-yloxybutan-2-one 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 4-butan-2-yloxybutan-2-one?
The IUPAC name of 4-butan-2-yloxybutan-2-one (CID 537747) is 4-butan-2-yloxybutan-2-one.
What is the SMILES notation for 4-butan-2-yloxybutan-2-one?
The canonical SMILES for 4-butan-2-yloxybutan-2-one is CCC(C)OCCC(C)=O.
What is the InChIKey of 4-butan-2-yloxybutan-2-one?
The InChIKey is OVCAIYGWLZKIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-8(3)10-6-5-7(2)9/h8H,4-6H2,1-3H3.
What are the key properties of 4-butan-2-yloxybutan-2-one?
4-butan-2-yloxybutan-2-one has a molecular weight of 144.21 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxybutan-2-one is sourced from PubChem (CID 537747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).