ethyl (E)-8-nitrooct-2-enoate

C10H17NO4 — CID 44549169

IUPACethyl (E)-8-nitrooct-2-enoate
SMILESCCOC(=O)/C=C/CCCCC[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-2-15-10(12)8-6-4-3-5-7-9-11(13)14/h6,8H,2-5,7,9H2,1H3/b8-6+
InChIKeyRKOIAGXBCYKDGY-SOFGYWHQSA-N
MW215.25 g/mol
LogP1.94
Rot. Bonds8

About ethyl (E)-8-nitrooct-2-enoate

ethyl (E)-8-nitrooct-2-enoate (PubChem CID 44549169) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl (E)-8-nitrooct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-8-nitrooct-2-enoate
PubChem CID44549169
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl (E)-8-nitrooct-2-enoate
SMILESCCOC(=O)/C=C/CCCCC[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-2-15-10(12)8-6-4-3-5-7-9-11(13)14/h6,8H,2-5,7,9H2,1H3/b8-6+
InChIKeyRKOIAGXBCYKDGY-SOFGYWHQSA-N
XLogP1.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.94
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)-5-nitropent-2-enoate
CID 71682701
ethyl (E)-7-nitrohept-2-enoate
CID 90135470
ethyl (E)-3-nitrooct-2-enoate
CID 11435857
ethyl (E)-6-nitrohex-2-enoate
CID 71527030
tert-butyl (E)-7-nitrohept-2-enoate
CID 102319780
ethyl (Z)-8-nitrooct-2-enoate
CID 134838470
methyl (2E)-8-nitronona-2,8-dienoate
CID 10656215
methyl (2Z)-8-nitronona-2,8-dienoate
CID 10751077
ethyl (Z)-3-nitrooct-2-enoate
CID 11160219
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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-8-nitrooct-2-enoate?
The IUPAC name of ethyl (E)-8-nitrooct-2-enoate (CID 44549169) is ethyl (E)-8-nitrooct-2-enoate.
What is the SMILES notation for ethyl (E)-8-nitrooct-2-enoate?
The canonical SMILES for ethyl (E)-8-nitrooct-2-enoate is CCOC(=O)/C=C/CCCCC[N+](=O)[O-].
What is the InChIKey of ethyl (E)-8-nitrooct-2-enoate?
The InChIKey is RKOIAGXBCYKDGY-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H17NO4/c1-2-15-10(12)8-6-4-3-5-7-9-11(13)14/h6,8H,2-5,7,9H2,1H3/b8-6+.
What are the key properties of ethyl (E)-8-nitrooct-2-enoate?
ethyl (E)-8-nitrooct-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-8-nitrooct-2-enoate is sourced from PubChem (CID 44549169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).