tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate

C12H19NO4 — CID 11402220

IUPACtert-butyl (2E,7E)-8-nitroocta-2,7-dienoate
SMILESCC(C)(C)OC(=O)/C=C/CCC/C=C/[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(14)9-7-5-4-6-8-10-13(15)16/h7-10H,4-6H2,1-3H3/b9-7+,10-8+
InChIKeyGBHUHEHVCQRMTO-FIFLTTCUSA-N
MW241.29 g/mol
LogP2.85
Rot. Bonds6

About tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate

tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate (PubChem CID 11402220) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,7E)-8-nitroocta-2,7-dienoate
PubChem CID11402220
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl (2E,7E)-8-nitroocta-2,7-dienoate
SMILESCC(C)(C)OC(=O)/C=C/CCC/C=C/[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(14)9-7-5-4-6-8-10-13(15)16/h7-10H,4-6H2,1-3H3/b9-7+,10-8+
InChIKeyGBHUHEHVCQRMTO-FIFLTTCUSA-N
XLogP2.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.85
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

tert-butyl (E)-7-nitrohept-2-enoate
CID 102319780
tert-butyl (E)-6-nitrohex-2-enoate
CID 102319792
tert-butyl (E)-4-(nitromethyl)hept-2-enoate
CID 121012138
tert-butyl (E,4S)-4-(nitromethyl)hept-2-enoate
CID 131868704

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate?
The IUPAC name of tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate (CID 11402220) is tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate.
What is the SMILES notation for tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate?
The canonical SMILES for tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate is CC(C)(C)OC(=O)/C=C/CCC/C=C/[N+](=O)[O-].
What is the InChIKey of tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate?
The InChIKey is GBHUHEHVCQRMTO-FIFLTTCUSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(14)9-7-5-4-6-8-10-13(15)16/h7-10H,4-6H2,1-3H3/b9-7+,10-8+.
What are the key properties of tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate?
tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate has a molecular weight of 241.29 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,7E)-8-nitroocta-2,7-dienoate is sourced from PubChem (CID 11402220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).