ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate

C12H20O4 — CID 134975282

IUPACethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate
SMILESCCOC(=O)C(CC(C)=O)C(=O)C(C)CC
InChIInChI=1S/C12H20O4/c1-5-8(3)11(14)10(7-9(4)13)12(15)16-6-2/h8,10H,5-7H2,1-4H3
InChIKeyOMOMMQRHDPHTDX-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.76
Rot. Bonds7

About ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate

ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate (PubChem CID 134975282) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate
PubChem CID134975282
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate
SMILESCCOC(=O)C(CC(C)=O)C(=O)C(C)CC
InChIInChI=1S/C12H20O4/c1-5-8(3)11(14)10(7-9(4)13)12(15)16-6-2/h8,10H,5-7H2,1-4H3
InChIKeyOMOMMQRHDPHTDX-UHFFFAOYSA-N
XLogP1.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.76
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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Related Compounds

diethyl 2-(2-methylbutanoyl)propanedioate
CID 55230175
ethyl 2,4-dimethyl-3-oxohexanoate
CID 165012883
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
CID 124668599
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
dibutyl 2-(2-oxopropyl)propanedioate
CID 130210122
ethyl 2-(2-methylpropanoyl)-5-oxohexanoate
CID 86052500
methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate
CID 165473841
ethyl 2-(4-methylbenzoyl)-4-oxopentanoate
CID 178031429
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958
ethyl 2-cyano-3-methyl-5-oxohexanoate
CID 11019822

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate?
The IUPAC name of ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate (CID 134975282) is ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate.
What is the SMILES notation for ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate?
The canonical SMILES for ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate is CCOC(=O)C(CC(C)=O)C(=O)C(C)CC.
What is the InChIKey of ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate?
The InChIKey is OMOMMQRHDPHTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-8(3)11(14)10(7-9(4)13)12(15)16-6-2/h8,10H,5-7H2,1-4H3.
What are the key properties of ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate?
ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate has a molecular weight of 228.29 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate is sourced from PubChem (CID 134975282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).