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

C12H22O5 — CID 91693287

IUPACbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
SMILESCCCCOC(=O)COCC(=O)OCC(C)C
InChIInChI=1S/C12H22O5/c1-4-5-6-16-11(13)8-15-9-12(14)17-7-10(2)3/h10H,4-9H2,1-3H3
InChIKeyPZDGYZVTHYUNCK-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.55
Rot. Bonds9

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

butyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate (PubChem CID 91693287) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is butyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
PubChem CID91693287
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namebutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
SMILESCCCCOC(=O)COCC(=O)OCC(C)C
InChIInChI=1S/C12H22O5/c1-4-5-6-16-11(13)8-15-9-12(14)17-7-10(2)3/h10H,4-9H2,1-3H3
InChIKeyPZDGYZVTHYUNCK-UHFFFAOYSA-N
XLogP1.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.55
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-methylpropoxy)-2-oxoethoxy]acetate?
The IUPAC name of butyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate (CID 91693287) is butyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for butyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate?
The canonical SMILES for butyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate is CCCCOC(=O)COCC(=O)OCC(C)C.
What is the InChIKey of butyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate?
The InChIKey is PZDGYZVTHYUNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-4-5-6-16-11(13)8-15-9-12(14)17-7-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of butyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate?
butyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate has a molecular weight of 246.30 g/mol, XLogP of 1.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91693287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).