(2-acetyloxy-3-methyl-4-oxobutyl) acetate

C9H14O5 — CID 10965568

IUPAC(2-acetyloxy-3-methyl-4-oxobutyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(C)C=O
InChIInChI=1S/C9H14O5/c1-6(4-10)9(14-8(3)12)5-13-7(2)11/h4,6,9H,5H2,1-3H3
InChIKeyUETDPXQCHSIJJU-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.32
Rot. Bonds5

About (2-acetyloxy-3-methyl-4-oxobutyl) acetate

(2-acetyloxy-3-methyl-4-oxobutyl) acetate (PubChem CID 10965568) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (2-acetyloxy-3-methyl-4-oxobutyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-3-methyl-4-oxobutyl) acetate
PubChem CID10965568
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(2-acetyloxy-3-methyl-4-oxobutyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(C)C=O
InChIInChI=1S/C9H14O5/c1-6(4-10)9(14-8(3)12)5-13-7(2)11/h4,6,9H,5H2,1-3H3
InChIKeyUETDPXQCHSIJJU-UHFFFAOYSA-N
XLogP0.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-methyl-4-oxobutyl) acetate?
The IUPAC name of (2-acetyloxy-3-methyl-4-oxobutyl) acetate (CID 10965568) is (2-acetyloxy-3-methyl-4-oxobutyl) acetate.
What is the SMILES notation for (2-acetyloxy-3-methyl-4-oxobutyl) acetate?
The canonical SMILES for (2-acetyloxy-3-methyl-4-oxobutyl) acetate is CC(=O)OCC(OC(C)=O)C(C)C=O.
What is the InChIKey of (2-acetyloxy-3-methyl-4-oxobutyl) acetate?
The InChIKey is UETDPXQCHSIJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-6(4-10)9(14-8(3)12)5-13-7(2)11/h4,6,9H,5H2,1-3H3.
What are the key properties of (2-acetyloxy-3-methyl-4-oxobutyl) acetate?
(2-acetyloxy-3-methyl-4-oxobutyl) acetate has a molecular weight of 202.21 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-methyl-4-oxobutyl) acetate is sourced from PubChem (CID 10965568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).