ethyl (2S)-2-acetyl-2-methylhexanoate

C11H20O3 — CID 10679537

IUPACethyl (2S)-2-acetyl-2-methylhexanoate
SMILESCCCC[C@@](C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H20O3/c1-5-7-8-11(4,9(3)12)10(13)14-6-2/h5-8H2,1-4H3/t11-/m0/s1
InChIKeyPUGIIMMGAWLFKX-NSHDSACASA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds6

About ethyl (2S)-2-acetyl-2-methylhexanoate

ethyl (2S)-2-acetyl-2-methylhexanoate (PubChem CID 10679537) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl (2S)-2-acetyl-2-methylhexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetyl-2-methylhexanoate
PubChem CID10679537
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl (2S)-2-acetyl-2-methylhexanoate
SMILESCCCC[C@@](C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H20O3/c1-5-7-8-11(4,9(3)12)10(13)14-6-2/h5-8H2,1-4H3/t11-/m0/s1
InChIKeyPUGIIMMGAWLFKX-NSHDSACASA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-acetyl-2-methylhexanoate 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 ethyl (2S)-2-acetyl-2-methylhexanoate?
The IUPAC name of ethyl (2S)-2-acetyl-2-methylhexanoate (CID 10679537) is ethyl (2S)-2-acetyl-2-methylhexanoate.
What is the SMILES notation for ethyl (2S)-2-acetyl-2-methylhexanoate?
The canonical SMILES for ethyl (2S)-2-acetyl-2-methylhexanoate is CCCC[C@@](C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-acetyl-2-methylhexanoate?
The InChIKey is PUGIIMMGAWLFKX-NSHDSACASA-N. The full InChI is InChI=1S/C11H20O3/c1-5-7-8-11(4,9(3)12)10(13)14-6-2/h5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-acetyl-2-methylhexanoate?
ethyl (2S)-2-acetyl-2-methylhexanoate has a molecular weight of 200.28 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetyl-2-methylhexanoate is sourced from PubChem (CID 10679537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).