3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid

C9H12O5 — CID 87323059

IUPAC3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid
SMILESC=C(C(=O)O)C(C)(OC(C)=O)C(C)=O
InChIInChI=1S/C9H12O5/c1-5(8(12)13)9(4,6(2)10)14-7(3)11/h1H2,2-4H3,(H,12,13)
InChIKeyPWGXOZLTOSSFJU-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.54
Rot. Bonds4

About 3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid

3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid (PubChem CID 87323059) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid.

Molecular Properties

Compound Name3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid
PubChem CID87323059
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid
SMILESC=C(C(=O)O)C(C)(OC(C)=O)C(C)=O
InChIInChI=1S/C9H12O5/c1-5(8(12)13)9(4,6(2)10)14-7(3)11/h1H2,2-4H3,(H,12,13)
InChIKeyPWGXOZLTOSSFJU-UHFFFAOYSA-N
XLogP0.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid?
The IUPAC name of 3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid (CID 87323059) is 3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid.
What is the SMILES notation for 3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid?
The canonical SMILES for 3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid is C=C(C(=O)O)C(C)(OC(C)=O)C(C)=O.
What is the InChIKey of 3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid?
The InChIKey is PWGXOZLTOSSFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-5(8(12)13)9(4,6(2)10)14-7(3)11/h1H2,2-4H3,(H,12,13).
What are the key properties of 3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid?
3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid is sourced from PubChem (CID 87323059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).