methyl 2-ethyl-2-(nitromethyl)pent-4-enoate

C9H15NO4 — CID 12936805

IUPACmethyl 2-ethyl-2-(nitromethyl)pent-4-enoate
SMILESC=CCC(CC)(C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C9H15NO4/c1-4-6-9(5-2,7-10(12)13)8(11)14-3/h4H,1,5-7H2,2-3H3
InChIKeyXCYODSSSFLSYIX-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.41
Rot. Bonds6

About methyl 2-ethyl-2-(nitromethyl)pent-4-enoate

methyl 2-ethyl-2-(nitromethyl)pent-4-enoate (PubChem CID 12936805) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 2-ethyl-2-(nitromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-(nitromethyl)pent-4-enoate
PubChem CID12936805
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl 2-ethyl-2-(nitromethyl)pent-4-enoate
SMILESC=CCC(CC)(C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C9H15NO4/c1-4-6-9(5-2,7-10(12)13)8(11)14-3/h4H,1,5-7H2,2-3H3
InChIKeyXCYODSSSFLSYIX-UHFFFAOYSA-N
XLogP1.41
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.41
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'}

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Related Compounds

methyl (2S)-2-ethyl-2-propylpent-4-enoate
CID 642266
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate
CID 88570454
methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate
CID 163655825
tert-butyl (2S)-2-methyl-2-nitropent-4-enoate
CID 10846339
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
prop-2-enyl 2,2-bis(prop-2-enyl)pent-4-enoate
CID 87234106
methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate
CID 134988201
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-(nitromethyl)pent-4-enoate?
The IUPAC name of methyl 2-ethyl-2-(nitromethyl)pent-4-enoate (CID 12936805) is methyl 2-ethyl-2-(nitromethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-ethyl-2-(nitromethyl)pent-4-enoate?
The canonical SMILES for methyl 2-ethyl-2-(nitromethyl)pent-4-enoate is C=CCC(CC)(C[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl 2-ethyl-2-(nitromethyl)pent-4-enoate?
The InChIKey is XCYODSSSFLSYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-6-9(5-2,7-10(12)13)8(11)14-3/h4H,1,5-7H2,2-3H3.
What are the key properties of methyl 2-ethyl-2-(nitromethyl)pent-4-enoate?
methyl 2-ethyl-2-(nitromethyl)pent-4-enoate has a molecular weight of 201.22 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-(nitromethyl)pent-4-enoate is sourced from PubChem (CID 12936805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).