ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate

C12H22O3 — CID 10488829

IUPACethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
SMILESCCOC(=O)[C@@](CC)(CC(C)C)C(C)=O
InChIInChI=1S/C12H22O3/c1-6-12(10(5)13,8-9(3)4)11(14)15-7-2/h9H,6-8H2,1-5H3/t12-/m0/s1
InChIKeyODOSTGNYEAGFNL-LBPRGKRZSA-N
MW214.30 g/mol
LogP2.58
Rot. Bonds6

About ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate

ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate (PubChem CID 10488829) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
PubChem CID10488829
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
SMILESCCOC(=O)[C@@](CC)(CC(C)C)C(C)=O
InChIInChI=1S/C12H22O3/c1-6-12(10(5)13,8-9(3)4)11(14)15-7-2/h9H,6-8H2,1-5H3/t12-/m0/s1
InChIKeyODOSTGNYEAGFNL-LBPRGKRZSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate
CID 23672133
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
CID 13025253
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
CID 113383104
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
diethyl 2,2-ditert-butylpropanedioate;dipropyl 2,2-bis(2-methylpropyl)propanedioate
CID 174921686
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate
CID 12042577

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate (CID 10488829) is ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate is CCOC(=O)[C@@](CC)(CC(C)C)C(C)=O.
What is the InChIKey of ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate?
The InChIKey is ODOSTGNYEAGFNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-12(10(5)13,8-9(3)4)11(14)15-7-2/h9H,6-8H2,1-5H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate?
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate has a molecular weight of 214.30 g/mol, XLogP of 2.58, 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-ethyl-4-methylpentanoate is sourced from PubChem (CID 10488829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).