ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate

C12H21NO5 — CID 122657094

IUPACethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate
SMILESCCOC(=O)C(C(C)=O)C(CC(C)C)C[N+](=O)[O-]
InChIInChI=1S/C12H21NO5/c1-5-18-12(15)11(9(4)14)10(6-8(2)3)7-13(16)17/h8,10-11H,5-7H2,1-4H3
InChIKeyQCZLECPJGWRATL-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.69
Rot. Bonds8

About ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate

ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate (PubChem CID 122657094) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate
PubChem CID122657094
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate
SMILESCCOC(=O)C(C(C)=O)C(CC(C)C)C[N+](=O)[O-]
InChIInChI=1S/C12H21NO5/c1-5-18-12(15)11(9(4)14)10(6-8(2)3)7-13(16)17/h8,10-11H,5-7H2,1-4H3
InChIKeyQCZLECPJGWRATL-UHFFFAOYSA-N
XLogP1.69
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate
CID 10868456
ethyl 2-acetyl-3-cyano-5-methylhexanoate
CID 58332766
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate
CID 135346413
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
ethyl (2R)-2-(nitromethyl)-4-oxohexanoate
CID 177488469
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
triethyl 2-(dimethylamino)ethane-1,1,2-tricarboxylate
CID 134927138
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate?
The IUPAC name of ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate (CID 122657094) is ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate.
What is the SMILES notation for ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate?
The canonical SMILES for ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate is CCOC(=O)C(C(C)=O)C(CC(C)C)C[N+](=O)[O-].
What is the InChIKey of ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate?
The InChIKey is QCZLECPJGWRATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-18-12(15)11(9(4)14)10(6-8(2)3)7-13(16)17/h8,10-11H,5-7H2,1-4H3.
What are the key properties of ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate?
ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate has a molecular weight of 259.30 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate is sourced from PubChem (CID 122657094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).