ethyl 3-methyl-4-nitrobutanoate

C7H13NO4 — CID 11629676

IUPACethyl 3-methyl-4-nitrobutanoate
SMILESCCOC(=O)CC(C)C[N+](=O)[O-]
InChIInChI=1S/C7H13NO4/c1-3-12-7(9)4-6(2)5-8(10)11/h6H,3-5H2,1-2H3
InChIKeyJKTDAZYGVHGBEO-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.85
Rot. Bonds5

About ethyl 3-methyl-4-nitrobutanoate

ethyl 3-methyl-4-nitrobutanoate (PubChem CID 11629676) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is ethyl 3-methyl-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-nitrobutanoate
PubChem CID11629676
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Nameethyl 3-methyl-4-nitrobutanoate
SMILESCCOC(=O)CC(C)C[N+](=O)[O-]
InChIInChI=1S/C7H13NO4/c1-3-12-7(9)4-6(2)5-8(10)11/h6H,3-5H2,1-2H3
InChIKeyJKTDAZYGVHGBEO-UHFFFAOYSA-N
XLogP0.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-nitrobutanoate?
The IUPAC name of ethyl 3-methyl-4-nitrobutanoate (CID 11629676) is ethyl 3-methyl-4-nitrobutanoate.
What is the SMILES notation for ethyl 3-methyl-4-nitrobutanoate?
The canonical SMILES for ethyl 3-methyl-4-nitrobutanoate is CCOC(=O)CC(C)C[N+](=O)[O-].
What is the InChIKey of ethyl 3-methyl-4-nitrobutanoate?
The InChIKey is JKTDAZYGVHGBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-3-12-7(9)4-6(2)5-8(10)11/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-nitrobutanoate?
ethyl 3-methyl-4-nitrobutanoate has a molecular weight of 175.18 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-nitrobutanoate is sourced from PubChem (CID 11629676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).