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

C13H21NO6 — CID 11536555

IUPACethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate
SMILESCCOC(=O)/C=C/CCC(OC(C)=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C13H21NO6/c1-5-19-12(16)9-7-6-8-11(20-10(2)15)13(3,4)14(17)18/h7,9,11H,5-6,8H2,1-4H3/b9-7+
InChIKeyDIEFNAPYXHLMTD-VQHVLOKHSA-N
MW287.31 g/mol
LogP1.87
Rot. Bonds8

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

ethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate (PubChem CID 11536555) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate
PubChem CID11536555
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Nameethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate
SMILESCCOC(=O)/C=C/CCC(OC(C)=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C13H21NO6/c1-5-19-12(16)9-7-6-8-11(20-10(2)15)13(3,4)14(17)18/h7,9,11H,5-6,8H2,1-4H3/b9-7+
InChIKeyDIEFNAPYXHLMTD-VQHVLOKHSA-N
XLogP1.87
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.87
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

Methyl 6-acetyloxy-7-nitrohept-2-enoate
CID 54061503
methyl (E)-6-acetyloxy-7-nitrohept-2-enoate
CID 88828774
tert-butyl (E)-6-methyl-6-nitrohept-2-enoate
CID 156257898
diethyl (E)-5-methyl-5-nitrohex-2-enedioate
CID 10682689
diethyl (E)-5-ethyl-5-nitrohex-2-enedioate
CID 10754705
diethyl (E)-5-nitro-5-prop-2-enylhex-2-enedioate
CID 10755538
ethyl (E)-6-acetyloxy-7-nitrooct-2-enoate
CID 11579936
ethyl (E)-6-acetyloxy-6-(1-nitrocyclopentyl)hex-2-enoate
CID 11645310
(2,6-Dimethyl-6-nitrohept-2-en-4-yl) acetate
CID 91999775

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate?
The IUPAC name of ethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate (CID 11536555) is ethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate.
What is the SMILES notation for ethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate?
The canonical SMILES for ethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate is CCOC(=O)/C=C/CCC(OC(C)=O)C(C)(C)[N+](=O)[O-].
What is the InChIKey of ethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate?
The InChIKey is DIEFNAPYXHLMTD-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H21NO6/c1-5-19-12(16)9-7-6-8-11(20-10(2)15)13(3,4)14(17)18/h7,9,11H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of ethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate?
ethyl (E)-6-acetyloxy-7-methyl-7-nitrooct-2-enoate has a molecular weight of 287.31 g/mol, XLogP of 1.87, 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-methyl-7-nitrooct-2-enoate is sourced from PubChem (CID 11536555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).