methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate

C10H16O4 — CID 134941782

IUPACmethyl (2S)-2-acetyl-2-methyl-5-oxohexanoate
SMILESCOC(=O)[C@@](C)(CCC(C)=O)C(C)=O
InChIInChI=1S/C10H16O4/c1-7(11)5-6-10(3,8(2)12)9(13)14-4/h5-6H2,1-4H3/t10-/m0/s1
InChIKeyABQGWXQQZYTRIJ-JTQLQIEISA-N
MW200.23 g/mol
LogP1.12
Rot. Bonds5

About methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate

methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate (PubChem CID 134941782) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyl-2-methyl-5-oxohexanoate
PubChem CID134941782
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (2S)-2-acetyl-2-methyl-5-oxohexanoate
SMILESCOC(=O)[C@@](C)(CCC(C)=O)C(C)=O
InChIInChI=1S/C10H16O4/c1-7(11)5-6-10(3,8(2)12)9(13)14-4/h5-6H2,1-4H3/t10-/m0/s1
InChIKeyABQGWXQQZYTRIJ-JTQLQIEISA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate?
The IUPAC name of methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate (CID 134941782) is methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate.
What is the SMILES notation for methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate?
The canonical SMILES for methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate is COC(=O)[C@@](C)(CCC(C)=O)C(C)=O.
What is the InChIKey of methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate?
The InChIKey is ABQGWXQQZYTRIJ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H16O4/c1-7(11)5-6-10(3,8(2)12)9(13)14-4/h5-6H2,1-4H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate?
methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate has a molecular weight of 200.23 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate is sourced from PubChem (CID 134941782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).