diethyl (E)-5-methyl-5-nitrohex-2-enedioate

C11H17NO6 — CID 10682689

IUPACdiethyl (E)-5-methyl-5-nitrohex-2-enedioate
SMILESCCOC(=O)/C=C/CC(C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C11H17NO6/c1-4-17-9(13)7-6-8-11(3,12(15)16)10(14)18-5-2/h6-7H,4-5,8H2,1-3H3/b7-6+
InChIKeyVYMBGRHZZONGTD-VOTSOKGWSA-N
MW259.26 g/mol
LogP1.09
Rot. Bonds7

About diethyl (E)-5-methyl-5-nitrohex-2-enedioate

diethyl (E)-5-methyl-5-nitrohex-2-enedioate (PubChem CID 10682689) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is diethyl (E)-5-methyl-5-nitrohex-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-5-methyl-5-nitrohex-2-enedioate
PubChem CID10682689
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Namediethyl (E)-5-methyl-5-nitrohex-2-enedioate
SMILESCCOC(=O)/C=C/CC(C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C11H17NO6/c1-4-17-9(13)7-6-8-11(3,12(15)16)10(14)18-5-2/h6-7H,4-5,8H2,1-3H3/b7-6+
InChIKeyVYMBGRHZZONGTD-VOTSOKGWSA-N
XLogP1.09
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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CID 134905790
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CID 154211399
triethyl (E)-2-nitropent-4-ene-1,2,5-tricarboxylate
CID 10496706
diethyl (E)-5-amino-5-methylhex-2-enedioate
CID 10751881
diethyl (E)-5-ethyl-5-nitrohex-2-enedioate
CID 10754705
diethyl (E)-5-nitro-5-prop-2-enylhex-2-enedioate
CID 10755538
diethyl (E)-5-nitrohex-2-enedioate
CID 10847937
ethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate
CID 11536555
ethyl (E)-6-acetyloxy-2-nitrohex-4-enoate
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methyl (E)-6-acetyloxy-2-nitrohex-4-enoate
CID 13331838

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-5-methyl-5-nitrohex-2-enedioate?
The IUPAC name of diethyl (E)-5-methyl-5-nitrohex-2-enedioate (CID 10682689) is diethyl (E)-5-methyl-5-nitrohex-2-enedioate.
What is the SMILES notation for diethyl (E)-5-methyl-5-nitrohex-2-enedioate?
The canonical SMILES for diethyl (E)-5-methyl-5-nitrohex-2-enedioate is CCOC(=O)/C=C/CC(C)(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of diethyl (E)-5-methyl-5-nitrohex-2-enedioate?
The InChIKey is VYMBGRHZZONGTD-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H17NO6/c1-4-17-9(13)7-6-8-11(3,12(15)16)10(14)18-5-2/h6-7H,4-5,8H2,1-3H3/b7-6+.
What are the key properties of diethyl (E)-5-methyl-5-nitrohex-2-enedioate?
diethyl (E)-5-methyl-5-nitrohex-2-enedioate has a molecular weight of 259.26 g/mol, XLogP of 1.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-5-methyl-5-nitrohex-2-enedioate is sourced from PubChem (CID 10682689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).