ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate

C12H19NO4 — CID 11368475

IUPACethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate
SMILESC=C(C)CC(CC(=C)C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-6-17-11(14)12(13(15)16,7-9(2)3)8-10(4)5/h2,4,6-8H2,1,3,5H3
InChIKeyQBHQVORRFKXTPW-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.50
Rot. Bonds7

About ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate

ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate (PubChem CID 11368475) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate
PubChem CID11368475
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate
SMILESC=C(C)CC(CC(=C)C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-6-17-11(14)12(13(15)16,7-9(2)3)8-10(4)5/h2,4,6-8H2,1,3,5H3
InChIKeyQBHQVORRFKXTPW-UHFFFAOYSA-N
XLogP2.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Butyl 2,4-dimethyl-2-nitro-4-pentenoate
CID 14066597
Ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate
CID 12031549
Ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate
CID 163851829

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate?
The IUPAC name of ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate (CID 11368475) is ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate.
What is the SMILES notation for ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate?
The canonical SMILES for ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate is C=C(C)CC(CC(=C)C)(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate?
The InChIKey is QBHQVORRFKXTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-6-17-11(14)12(13(15)16,7-9(2)3)8-10(4)5/h2,4,6-8H2,1,3,5H3.
What are the key properties of ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate?
ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate has a molecular weight of 241.29 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(2-methylprop-2-enyl)-2-nitropent-4-enoate is sourced from PubChem (CID 11368475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).