1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate

C13H21NO6 — CID 15496757

IUPAC1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate
SMILESC=C(CC(CCCCC(=O)OC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H21NO6/c1-4-20-13(16)10(2)9-11(14(17)18)7-5-6-8-12(15)19-3/h11H,2,4-9H2,1,3H3
InChIKeyQSAOLZZGQUOLAO-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.87
Rot. Bonds10

About 1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate

1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate (PubChem CID 15496757) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate.

Molecular Properties

Compound Name1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate
PubChem CID15496757
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate
SMILESC=C(CC(CCCCC(=O)OC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H21NO6/c1-4-20-13(16)10(2)9-11(14(17)18)7-5-6-8-12(15)19-3/h11H,2,4-9H2,1,3H3
InChIKeyQSAOLZZGQUOLAO-UHFFFAOYSA-N
XLogP1.87
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate 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-nitrooctanoate
CID 10561388
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

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate?
The IUPAC name of 1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate (CID 15496757) is 1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate.
What is the SMILES notation for 1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate?
The canonical SMILES for 1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate is C=C(CC(CCCCC(=O)OC)[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of 1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate?
The InChIKey is QSAOLZZGQUOLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-4-20-13(16)10(2)9-11(14(17)18)7-5-6-8-12(15)19-3/h11H,2,4-9H2,1,3H3.
What are the key properties of 1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate?
1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate has a molecular weight of 287.31 g/mol, XLogP of 1.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate is sourced from PubChem (CID 15496757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).