butyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate

C13H24O5 — CID 91699256

IUPACbutyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
SMILESCCCCOC(=O)COCC(=O)OCC(C)CC
InChIInChI=1S/C13H24O5/c1-4-6-7-17-12(14)9-16-10-13(15)18-8-11(3)5-2/h11H,4-10H2,1-3H3
InChIKeyOXLCGVHQRHKMGR-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.94
Rot. Bonds10

About butyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate

butyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate (PubChem CID 91699256) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is butyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
PubChem CID91699256
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namebutyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
SMILESCCCCOC(=O)COCC(=O)OCC(C)CC
InChIInChI=1S/C13H24O5/c1-4-6-7-17-12(14)9-16-10-13(15)18-8-11(3)5-2/h11H,4-10H2,1-3H3
InChIKeyOXLCGVHQRHKMGR-UHFFFAOYSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate?
The IUPAC name of butyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate (CID 91699256) is butyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for butyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate?
The canonical SMILES for butyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate is CCCCOC(=O)COCC(=O)OCC(C)CC.
What is the InChIKey of butyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate?
The InChIKey is OXLCGVHQRHKMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-4-6-7-17-12(14)9-16-10-13(15)18-8-11(3)5-2/h11H,4-10H2,1-3H3.
What are the key properties of butyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate?
butyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate has a molecular weight of 260.33 g/mol, XLogP of 1.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91699256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).