2-methylbutyl 2-acetyloxyacetate

C9H16O4 — CID 91695386

IUPAC2-methylbutyl 2-acetyloxyacetate
SMILESCCC(C)COC(=O)COC(C)=O
InChIInChI=1S/C9H16O4/c1-4-7(2)5-13-9(11)6-12-8(3)10/h7H,4-6H2,1-3H3
InChIKeyOBQRYHNHTBHZOI-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.14
Rot. Bonds5

About 2-methylbutyl 2-acetyloxyacetate

2-methylbutyl 2-acetyloxyacetate (PubChem CID 91695386) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-methylbutyl 2-acetyloxyacetate.

Molecular Properties

Compound Name2-methylbutyl 2-acetyloxyacetate
PubChem CID91695386
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-methylbutyl 2-acetyloxyacetate
SMILESCCC(C)COC(=O)COC(C)=O
InChIInChI=1S/C9H16O4/c1-4-7(2)5-13-9(11)6-12-8(3)10/h7H,4-6H2,1-3H3
InChIKeyOBQRYHNHTBHZOI-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methylbutyl 2-acetyloxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 2-acetyloxyacetate?
The IUPAC name of 2-methylbutyl 2-acetyloxyacetate (CID 91695386) is 2-methylbutyl 2-acetyloxyacetate.
What is the SMILES notation for 2-methylbutyl 2-acetyloxyacetate?
The canonical SMILES for 2-methylbutyl 2-acetyloxyacetate is CCC(C)COC(=O)COC(C)=O.
What is the InChIKey of 2-methylbutyl 2-acetyloxyacetate?
The InChIKey is OBQRYHNHTBHZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-7(2)5-13-9(11)6-12-8(3)10/h7H,4-6H2,1-3H3.
What are the key properties of 2-methylbutyl 2-acetyloxyacetate?
2-methylbutyl 2-acetyloxyacetate has a molecular weight of 188.22 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 2-acetyloxyacetate is sourced from PubChem (CID 91695386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).