3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate

C13H24O5 — CID 91695788

IUPAC3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
SMILESCC(C)CCOC(=O)COCC(=O)OCC(C)C
InChIInChI=1S/C13H24O5/c1-10(2)5-6-17-12(14)8-16-9-13(15)18-7-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyGNTSGXZUKGTLLK-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.79
Rot. Bonds9

About 3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate

3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate (PubChem CID 91695788) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
PubChem CID91695788
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
SMILESCC(C)CCOC(=O)COCC(=O)OCC(C)C
InChIInChI=1S/C13H24O5/c1-10(2)5-6-17-12(14)8-16-9-13(15)18-7-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyGNTSGXZUKGTLLK-UHFFFAOYSA-N
XLogP1.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate?
The IUPAC name of 3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate (CID 91695788) is 3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for 3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate?
The canonical SMILES for 3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate is CC(C)CCOC(=O)COCC(=O)OCC(C)C.
What is the InChIKey of 3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate?
The InChIKey is GNTSGXZUKGTLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-10(2)5-6-17-12(14)8-16-9-13(15)18-7-11(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate?
3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate has a molecular weight of 260.33 g/mol, XLogP of 1.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91695788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).