tert-butyl (E)-7-nitrohept-2-enoate

C11H19NO4 — CID 102319780

IUPACtert-butyl (E)-7-nitrohept-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCC[N+](=O)[O-]
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(13)8-6-4-5-7-9-12(14)15/h6,8H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyMCBZAVALCUQPFL-SOFGYWHQSA-N
MW229.28 g/mol
LogP2.33
Rot. Bonds6

About tert-butyl (E)-7-nitrohept-2-enoate

tert-butyl (E)-7-nitrohept-2-enoate (PubChem CID 102319780) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl (E)-7-nitrohept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-7-nitrohept-2-enoate
PubChem CID102319780
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl (E)-7-nitrohept-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCC[N+](=O)[O-]
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(13)8-6-4-5-7-9-12(14)15/h6,8H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyMCBZAVALCUQPFL-SOFGYWHQSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': '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'}

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Related Compounds

ethyl (E)-7-nitrohept-2-enoate
CID 90135470
tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate
CID 11402220
ethyl (E)-8-nitrooct-2-enoate
CID 44549169
ethyl (E)-6-nitrohex-2-enoate
CID 71527030
ethyl (Z)-8-nitrooct-2-enoate
CID 134838470
Methyl 6-acetyloxy-7-nitrohept-2-enoate
CID 54061503
methyl (E)-6-acetyloxy-7-nitrohept-2-enoate
CID 88828774
Ethyl 7-nitrohept-2-enoate
CID 123297317
tert-butyl (E)-6-methyl-6-nitrohept-2-enoate
CID 156257898
tert-butyl (E)-5-methyl-5-nitrohex-2-enoate
CID 156257924
methyl (E)-6-nitrohept-2-enoate
CID 102301929
methyl (E)-7-nitrohept-2-enoate
CID 102319782

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-7-nitrohept-2-enoate?
The IUPAC name of tert-butyl (E)-7-nitrohept-2-enoate (CID 102319780) is tert-butyl (E)-7-nitrohept-2-enoate.
What is the SMILES notation for tert-butyl (E)-7-nitrohept-2-enoate?
The canonical SMILES for tert-butyl (E)-7-nitrohept-2-enoate is CC(C)(C)OC(=O)/C=C/CCCC[N+](=O)[O-].
What is the InChIKey of tert-butyl (E)-7-nitrohept-2-enoate?
The InChIKey is MCBZAVALCUQPFL-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(13)8-6-4-5-7-9-12(14)15/h6,8H,4-5,7,9H2,1-3H3/b8-6+.
What are the key properties of tert-butyl (E)-7-nitrohept-2-enoate?
tert-butyl (E)-7-nitrohept-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-7-nitrohept-2-enoate is sourced from PubChem (CID 102319780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).