ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate

C12H19NO6 — CID 11579936

IUPACethyl (E)-6-acetyloxy-7-nitrooct-2-enoate
SMILESCCOC(=O)/C=C/CCC(OC(C)=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C12H19NO6/c1-4-18-12(15)8-6-5-7-11(19-10(3)14)9(2)13(16)17/h6,8-9,11H,4-5,7H2,1-3H3/b8-6+
InChIKeyHIVNTBNENFBDRL-SOFGYWHQSA-N
MW273.29 g/mol
LogP1.48
Rot. Bonds8

About ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate

ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate (PubChem CID 11579936) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-acetyloxy-7-nitrooct-2-enoate
PubChem CID11579936
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Nameethyl (E)-6-acetyloxy-7-nitrooct-2-enoate
SMILESCCOC(=O)/C=C/CCC(OC(C)=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C12H19NO6/c1-4-18-12(15)8-6-5-7-11(19-10(3)14)9(2)13(16)17/h6,8-9,11H,4-5,7H2,1-3H3/b8-6+
InChIKeyHIVNTBNENFBDRL-SOFGYWHQSA-N
XLogP1.48
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.48
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

ethyl (E)-7-nitrohept-2-enoate
CID 90135470
ethyl (E)-8-nitrooct-2-enoate
CID 44549169
ethyl (Z)-8-nitrooct-2-enoate
CID 134838470
methyl (2E,7Z)-13-hydroxy-14-nitropentadeca-2,7-dienoate
CID 11034345
[(E)-3-acetyloxy-2-nitrohex-4-enyl] acetate
CID 20447344
Methyl 6-hydroxy-7-nitrohept-2-enoate
CID 53753306
(3-Acetyloxy-2-nitrohex-4-enyl) acetate
CID 53885772
Methyl 6-acetyloxy-7-nitrohept-2-enoate
CID 54061503
Acetic acid (4-nitro-cyclohex-2-en-1-yl)ester
CID 54221367
[(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-[(5S)-5-nitrocyclohexen-1-yl]prop-2-enoate
CID 57729299
[(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate
CID 57892466
[(2R)-5-oxohex-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate
CID 57892490

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate?
The IUPAC name of ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate (CID 11579936) is ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate.
What is the SMILES notation for ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate?
The canonical SMILES for ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate is CCOC(=O)/C=C/CCC(OC(C)=O)C(C)[N+](=O)[O-].
What is the InChIKey of ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate?
The InChIKey is HIVNTBNENFBDRL-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H19NO6/c1-4-18-12(15)8-6-5-7-11(19-10(3)14)9(2)13(16)17/h6,8-9,11H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate?
ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate has a molecular weight of 273.29 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate is sourced from PubChem (CID 11579936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).