4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one

C13H24O4 — CID 58752566

IUPAC4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one
SMILESCCC(=O)COC(C)(C)OC(C)(C)CC(C)=O
InChIInChI=1S/C13H24O4/c1-7-11(15)9-16-13(5,6)17-12(3,4)8-10(2)14/h7-9H2,1-6H3
InChIKeyUBRLSVIVUSGZJQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.49
Rot. Bonds8

About 4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one

4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one (PubChem CID 58752566) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one.

Molecular Properties

Compound Name4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one
PubChem CID58752566
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one
SMILESCCC(=O)COC(C)(C)OC(C)(C)CC(C)=O
InChIInChI=1S/C13H24O4/c1-7-11(15)9-16-13(5,6)17-12(3,4)8-10(2)14/h7-9H2,1-6H3
InChIKeyUBRLSVIVUSGZJQ-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.49
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 4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one?
The IUPAC name of 4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one (CID 58752566) is 4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one.
What is the SMILES notation for 4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one?
The canonical SMILES for 4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one is CCC(=O)COC(C)(C)OC(C)(C)CC(C)=O.
What is the InChIKey of 4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one?
The InChIKey is UBRLSVIVUSGZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-7-11(15)9-16-13(5,6)17-12(3,4)8-10(2)14/h7-9H2,1-6H3.
What are the key properties of 4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one?
4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one has a molecular weight of 244.33 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-(2-oxobutoxy)propan-2-yloxy]pentan-2-one is sourced from PubChem (CID 58752566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).