ethyl (E)-2-nitrooct-4-enoate

C10H17NO4 — CID 135057063

IUPACethyl (E)-2-nitrooct-4-enoate
SMILESCCC/C=C/CC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-3-5-6-7-8-9(11(13)14)10(12)15-4-2/h6-7,9H,3-5,8H2,1-2H3/b7-6+
InChIKeyTVYLMXGMRJAEFN-VOTSOKGWSA-N
MW215.25 g/mol
LogP1.94
Rot. Bonds7

About ethyl (E)-2-nitrooct-4-enoate

ethyl (E)-2-nitrooct-4-enoate (PubChem CID 135057063) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl (E)-2-nitrooct-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-nitrooct-4-enoate
PubChem CID135057063
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl (E)-2-nitrooct-4-enoate
SMILESCCC/C=C/CC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-3-5-6-7-8-9(11(13)14)10(12)15-4-2/h6-7,9H,3-5,8H2,1-2H3/b7-6+
InChIKeyTVYLMXGMRJAEFN-VOTSOKGWSA-N
XLogP1.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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': 'isolated_alkene', '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

4-Pentenoic acid, 2-nitro-, ethyl ester
CID 11019339
Methyl 2-nitropent-4-enoate
CID 13331828
Acetic acid, 2-(2-buten-1-yl)-2-nitro-, ethyl ester
CID 5466560
ethyl (Z)-2-nitronon-6-enoate
CID 134994690
methyl (E)-3-nitrohept-4-enoate
CID 146163414
Acetic acid, 2-(1-buten-3-yl)-2-nitro-, ethyl ester
CID 533664
4,9-Decadienoic acid, 2-nitro-, ethyl ester
CID 5466561
ethyl (E)-5-ethoxy-2-nitropent-4-enoate
CID 13218044
Ethyl 2-nitrohex-4-enoate
CID 533717
Ethyl 2-nitrodeca-4,9-dienoate
CID 533718
2-Nitrodocosa-4,7,10,13,16,19-hexaenoic acid
CID 77995237
(4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid
CID 87379609

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-nitrooct-4-enoate?
The IUPAC name of ethyl (E)-2-nitrooct-4-enoate (CID 135057063) is ethyl (E)-2-nitrooct-4-enoate.
What is the SMILES notation for ethyl (E)-2-nitrooct-4-enoate?
The canonical SMILES for ethyl (E)-2-nitrooct-4-enoate is CCC/C=C/CC(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (E)-2-nitrooct-4-enoate?
The InChIKey is TVYLMXGMRJAEFN-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-5-6-7-8-9(11(13)14)10(12)15-4-2/h6-7,9H,3-5,8H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-2-nitrooct-4-enoate?
ethyl (E)-2-nitrooct-4-enoate has a molecular weight of 215.25 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-nitrooct-4-enoate is sourced from PubChem (CID 135057063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).