ethyl 2-methylidene-4-nitrooctanoate

C11H19NO4 — CID 10561388

IUPACethyl 2-methylidene-4-nitrooctanoate
SMILESC=C(CC(CCCC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C11H19NO4/c1-4-6-7-10(12(14)15)8-9(3)11(13)16-5-2/h10H,3-8H2,1-2H3
InChIKeyVWBQCMMVQQFOID-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.33
Rot. Bonds8

About ethyl 2-methylidene-4-nitrooctanoate

ethyl 2-methylidene-4-nitrooctanoate (PubChem CID 10561388) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl 2-methylidene-4-nitrooctanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-nitrooctanoate
PubChem CID10561388
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameethyl 2-methylidene-4-nitrooctanoate
SMILESC=C(CC(CCCC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C11H19NO4/c1-4-6-7-10(12(14)15)8-9(3)11(13)16-5-2/h10H,3-8H2,1-2H3
InChIKeyVWBQCMMVQQFOID-UHFFFAOYSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-methylidene-4-nitrooctanoate 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

Ethyl 2-methylidene-4-nitropentanoate
CID 10797665
Ethyl 2-methylidene-4-nitrotridecanoate
CID 15496759
Ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
Ethyl 2-methylidene-4-nitrohexanoate
CID 10821939
Ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate
CID 11053370
Ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate
CID 11139264
Ethyl 2-methylidene-4-nitrotetradec-13-enoate
CID 11162716
1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate
CID 11383148
Ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate
CID 12673950
Ethyl 2-methylidene-4-nitrononanoate
CID 15496755
Ethyl 2-methylidene-4-nitroheptanoate
CID 15496756
1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate
CID 15496757

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-nitrooctanoate?
The IUPAC name of ethyl 2-methylidene-4-nitrooctanoate (CID 10561388) is ethyl 2-methylidene-4-nitrooctanoate.
What is the SMILES notation for ethyl 2-methylidene-4-nitrooctanoate?
The canonical SMILES for ethyl 2-methylidene-4-nitrooctanoate is C=C(CC(CCCC)[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-nitrooctanoate?
The InChIKey is VWBQCMMVQQFOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-6-7-10(12(14)15)8-9(3)11(13)16-5-2/h10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-methylidene-4-nitrooctanoate?
ethyl 2-methylidene-4-nitrooctanoate has a molecular weight of 229.28 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-nitrooctanoate is sourced from PubChem (CID 10561388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).