ethyl 9-hydroxy-2-methylidene-4-nitrononanoate

C12H21NO5 — CID 15496758

IUPACethyl 9-hydroxy-2-methylidene-4-nitrononanoate
SMILESC=C(CC(CCCCCO)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C12H21NO5/c1-3-18-12(15)10(2)9-11(13(16)17)7-5-4-6-8-14/h11,14H,2-9H2,1H3
InChIKeyGSLGXLZPLQQMRK-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.69
Rot. Bonds10

About ethyl 9-hydroxy-2-methylidene-4-nitrononanoate

ethyl 9-hydroxy-2-methylidene-4-nitrononanoate (PubChem CID 15496758) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 9-hydroxy-2-methylidene-4-nitrononanoate.

Molecular Properties

Compound Nameethyl 9-hydroxy-2-methylidene-4-nitrononanoate
PubChem CID15496758
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameethyl 9-hydroxy-2-methylidene-4-nitrononanoate
SMILESC=C(CC(CCCCCO)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C12H21NO5/c1-3-18-12(15)10(2)9-11(13(16)17)7-5-4-6-8-14/h11,14H,2-9H2,1H3
InChIKeyGSLGXLZPLQQMRK-UHFFFAOYSA-N
XLogP1.69
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 9-hydroxy-2-methylidene-4-nitrononanoate 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-nitrotridecanoate
CID 15496759
Ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
Ethyl 2-methylidene-4-nitrooctanoate
CID 10561388
Ethyl 2-methylidene-4-nitrohexanoate
CID 10821939
Ethyl 2-methylidene-4-nitrotetradec-13-enoate
CID 11162716
1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate
CID 11383148
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
Ethyl 2-methylidene-4-nitro-7-oxooctanoate
CID 15496761

Frequently Asked Questions

What is the IUPAC name of ethyl 9-hydroxy-2-methylidene-4-nitrononanoate?
The IUPAC name of ethyl 9-hydroxy-2-methylidene-4-nitrononanoate (CID 15496758) is ethyl 9-hydroxy-2-methylidene-4-nitrononanoate.
What is the SMILES notation for ethyl 9-hydroxy-2-methylidene-4-nitrononanoate?
The canonical SMILES for ethyl 9-hydroxy-2-methylidene-4-nitrononanoate is C=C(CC(CCCCCO)[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 9-hydroxy-2-methylidene-4-nitrononanoate?
The InChIKey is GSLGXLZPLQQMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-3-18-12(15)10(2)9-11(13(16)17)7-5-4-6-8-14/h11,14H,2-9H2,1H3.
What are the key properties of ethyl 9-hydroxy-2-methylidene-4-nitrononanoate?
ethyl 9-hydroxy-2-methylidene-4-nitrononanoate has a molecular weight of 259.30 g/mol, XLogP of 1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-hydroxy-2-methylidene-4-nitrononanoate is sourced from PubChem (CID 15496758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).