butyl 2-(2-butoxy-2-oxoethoxy)acetate

C12H22O5 — CID 23120

IUPACbutyl 2-(2-butoxy-2-oxoethoxy)acetate
SMILESCCCCOC(=O)COCC(=O)OCCCC
InChIInChI=1S/C12H22O5/c1-3-5-7-16-11(13)9-15-10-12(14)17-8-6-4-2/h3-10H2,1-2H3
InChIKeyGYTOWSMQXHCYNU-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.69
Rot. Bonds10

About butyl 2-(2-butoxy-2-oxoethoxy)acetate

butyl 2-(2-butoxy-2-oxoethoxy)acetate (PubChem CID 23120) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is butyl 2-(2-butoxy-2-oxoethoxy)acetate.

Molecular Properties

Compound Namebutyl 2-(2-butoxy-2-oxoethoxy)acetate
PubChem CID23120
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namebutyl 2-(2-butoxy-2-oxoethoxy)acetate
SMILESCCCCOC(=O)COCC(=O)OCCCC
InChIInChI=1S/C12H22O5/c1-3-5-7-16-11(13)9-15-10-12(14)17-8-6-4-2/h3-10H2,1-2H3
InChIKeyGYTOWSMQXHCYNU-UHFFFAOYSA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.69
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-butoxy-2-oxoethoxy)acetate?
The IUPAC name of butyl 2-(2-butoxy-2-oxoethoxy)acetate (CID 23120) is butyl 2-(2-butoxy-2-oxoethoxy)acetate.
What is the SMILES notation for butyl 2-(2-butoxy-2-oxoethoxy)acetate?
The canonical SMILES for butyl 2-(2-butoxy-2-oxoethoxy)acetate is CCCCOC(=O)COCC(=O)OCCCC.
What is the InChIKey of butyl 2-(2-butoxy-2-oxoethoxy)acetate?
The InChIKey is GYTOWSMQXHCYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-3-5-7-16-11(13)9-15-10-12(14)17-8-6-4-2/h3-10H2,1-2H3.
What are the key properties of butyl 2-(2-butoxy-2-oxoethoxy)acetate?
butyl 2-(2-butoxy-2-oxoethoxy)acetate has a molecular weight of 246.30 g/mol, XLogP of 1.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-butoxy-2-oxoethoxy)acetate is sourced from PubChem (CID 23120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).