diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate

C16H27NO7 — CID 10382928

IUPACdiethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate
SMILESCCCCCC(=O)C(C)(C[N+](=O)[O-])C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H27NO7/c1-5-8-9-10-12(18)16(4,11-17(21)22)13(14(19)23-6-2)15(20)24-7-3/h13H,5-11H2,1-4H3
InChIKeyLJSLVZVGAMSENY-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.16
Rot. Bonds12

About diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate

diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate (PubChem CID 10382928) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate
PubChem CID10382928
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Namediethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate
SMILESCCCCCC(=O)C(C)(C[N+](=O)[O-])C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H27NO7/c1-5-8-9-10-12(18)16(4,11-17(21)22)13(14(19)23-6-2)15(20)24-7-3/h13H,5-11H2,1-4H3
InChIKeyLJSLVZVGAMSENY-UHFFFAOYSA-N
XLogP2.16
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate 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 2,2-dimethyl-3-oxooctanoate
CID 175381300
tert-butyl 2-nitro-4-oxopentadecanoate
CID 152560182
diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate
CID 134229385
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
ethyl 2-oxoheptanoate
CID 11745091
ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
azane;1-nitrohexadecan-2-one
CID 88819593
diethyl 2-hexanoylpropanedioate
CID 11065103
3-amino-3-methylnonan-4-one
CID 116590428
diethyl 2-(2-methyl-2-nitropropyl)heptanedioate
CID 139389059
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate (CID 10382928) is diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate is CCCCCC(=O)C(C)(C[N+](=O)[O-])C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate?
The InChIKey is LJSLVZVGAMSENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO7/c1-5-8-9-10-12(18)16(4,11-17(21)22)13(14(19)23-6-2)15(20)24-7-3/h13H,5-11H2,1-4H3.
What are the key properties of diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate?
diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate has a molecular weight of 345.39 g/mol, XLogP of 2.16, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate is sourced from PubChem (CID 10382928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).