methyl 3-acetyloxy-2-methylbutanoate

C8H14O4 — CID 53436911

IUPACmethyl 3-acetyloxy-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)OC(C)=O
InChIInChI=1S/C8H14O4/c1-5(8(10)11-4)6(2)12-7(3)9/h5-6H,1-4H3
InChIKeyUYUNIPJXXCRQBO-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.75
Rot. Bonds3

About methyl 3-acetyloxy-2-methylbutanoate

methyl 3-acetyloxy-2-methylbutanoate (PubChem CID 53436911) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-methylbutanoate
PubChem CID53436911
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl 3-acetyloxy-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)OC(C)=O
InChIInChI=1S/C8H14O4/c1-5(8(10)11-4)6(2)12-7(3)9/h5-6H,1-4H3
InChIKeyUYUNIPJXXCRQBO-UHFFFAOYSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2-methylbutanoate?
The IUPAC name of methyl 3-acetyloxy-2-methylbutanoate (CID 53436911) is methyl 3-acetyloxy-2-methylbutanoate.
What is the SMILES notation for methyl 3-acetyloxy-2-methylbutanoate?
The canonical SMILES for methyl 3-acetyloxy-2-methylbutanoate is COC(=O)C(C)C(C)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-2-methylbutanoate?
The InChIKey is UYUNIPJXXCRQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5(8(10)11-4)6(2)12-7(3)9/h5-6H,1-4H3.
What are the key properties of methyl 3-acetyloxy-2-methylbutanoate?
methyl 3-acetyloxy-2-methylbutanoate has a molecular weight of 174.20 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-methylbutanoate is sourced from PubChem (CID 53436911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).