ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate

C12H21NO4 — CID 18680185

IUPACethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)C(C)(NC(C)=O)C(C)C
InChIInChI=1S/C12H21NO4/c1-6-17-11(16)7-10(15)12(5,8(2)3)13-9(4)14/h8H,6-7H2,1-5H3,(H,13,14)
InChIKeyANCPPIJBZPNEJD-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.06
Rot. Bonds6

About ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate

ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate (PubChem CID 18680185) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate
PubChem CID18680185
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)C(C)(NC(C)=O)C(C)C
InChIInChI=1S/C12H21NO4/c1-6-17-11(16)7-10(15)12(5,8(2)3)13-9(4)14/h8H,6-7H2,1-5H3,(H,13,14)
InChIKeyANCPPIJBZPNEJD-UHFFFAOYSA-N
XLogP1.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
CID 22483735
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
ethyl 4-[2-(1-benzothiophen-2-yl)propanoylamino]-4,5-dimethyl-3-oxohexanoate
CID 139912875
ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)
CID 175169756
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate?
The IUPAC name of ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate (CID 18680185) is ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate.
What is the SMILES notation for ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate?
The canonical SMILES for ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate is CCOC(=O)CC(=O)C(C)(NC(C)=O)C(C)C.
What is the InChIKey of ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate?
The InChIKey is ANCPPIJBZPNEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-17-11(16)7-10(15)12(5,8(2)3)13-9(4)14/h8H,6-7H2,1-5H3,(H,13,14).
What are the key properties of ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate?
ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate has a molecular weight of 243.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate is sourced from PubChem (CID 18680185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).