3-methylbutyl 2-methoxyacetate

C8H16O3 — CID 542214

IUPAC3-methylbutyl 2-methoxyacetate
SMILESCOCC(=O)OCCC(C)C
InChIInChI=1S/C8H16O3/c1-7(2)4-5-11-8(9)6-10-3/h7H,4-6H2,1-3H3
InChIKeyBSODMPRWSZIXQI-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.22
Rot. Bonds5

About 3-methylbutyl 2-methoxyacetate

3-methylbutyl 2-methoxyacetate (PubChem CID 542214) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 3-methylbutyl 2-methoxyacetate.

Molecular Properties

Compound Name3-methylbutyl 2-methoxyacetate
PubChem CID542214
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name3-methylbutyl 2-methoxyacetate
SMILESCOCC(=O)OCCC(C)C
InChIInChI=1S/C8H16O3/c1-7(2)4-5-11-8(9)6-10-3/h7H,4-6H2,1-3H3
InChIKeyBSODMPRWSZIXQI-UHFFFAOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methylbutyl 2-methoxyacetate 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 3-methylbutyl 2-methoxyacetate?
The IUPAC name of 3-methylbutyl 2-methoxyacetate (CID 542214) is 3-methylbutyl 2-methoxyacetate.
What is the SMILES notation for 3-methylbutyl 2-methoxyacetate?
The canonical SMILES for 3-methylbutyl 2-methoxyacetate is COCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-methoxyacetate?
The InChIKey is BSODMPRWSZIXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-7(2)4-5-11-8(9)6-10-3/h7H,4-6H2,1-3H3.
What are the key properties of 3-methylbutyl 2-methoxyacetate?
3-methylbutyl 2-methoxyacetate has a molecular weight of 160.21 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-methoxyacetate is sourced from PubChem (CID 542214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).