ethyl (4E)-2-nitrodeca-4,9-dienoate

C12H19NO4 — CID 5466561

IUPACethyl (4E)-2-nitrodeca-4,9-dienoate
SMILESC=CCCC/C=C/CC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-3-5-6-7-8-9-10-11(13(15)16)12(14)17-4-2/h3,8-9,11H,1,4-7,10H2,2H3/b9-8+
InChIKeyZKVCHXHHBDVZAI-CMDGGOBGSA-N
MW241.29 g/mol
LogP2.50
Rot. Bonds9

About ethyl (4E)-2-nitrodeca-4,9-dienoate

ethyl (4E)-2-nitrodeca-4,9-dienoate (PubChem CID 5466561) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl (4E)-2-nitrodeca-4,9-dienoate.

Molecular Properties

Compound Nameethyl (4E)-2-nitrodeca-4,9-dienoate
PubChem CID5466561
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl (4E)-2-nitrodeca-4,9-dienoate
SMILESC=CCCC/C=C/CC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-3-5-6-7-8-9-10-11(13(15)16)12(14)17-4-2/h3,8-9,11H,1,4-7,10H2,2H3/b9-8+
InChIKeyZKVCHXHHBDVZAI-CMDGGOBGSA-N
XLogP2.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
Ethyl 1-nitrocyclopent-3-ene-1-carboxylate
CID 24778114
Acetic acid, 2-(2-buten-1-yl)-2-nitro-, ethyl ester
CID 5466560
dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate
CID 12032087
ethyl (Z)-2-nitronon-6-enoate
CID 134994690
ethyl (E)-2-nitrooct-4-enoate
CID 135057063
Acetic acid, 2-(1-buten-3-yl)-2-nitro-, ethyl ester
CID 533664
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
methyl (2S)-2-nitropent-4-enoate
CID 88878128

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-2-nitrodeca-4,9-dienoate?
The IUPAC name of ethyl (4E)-2-nitrodeca-4,9-dienoate (CID 5466561) is ethyl (4E)-2-nitrodeca-4,9-dienoate.
What is the SMILES notation for ethyl (4E)-2-nitrodeca-4,9-dienoate?
The canonical SMILES for ethyl (4E)-2-nitrodeca-4,9-dienoate is C=CCCC/C=C/CC(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (4E)-2-nitrodeca-4,9-dienoate?
The InChIKey is ZKVCHXHHBDVZAI-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-5-6-7-8-9-10-11(13(15)16)12(14)17-4-2/h3,8-9,11H,1,4-7,10H2,2H3/b9-8+.
What are the key properties of ethyl (4E)-2-nitrodeca-4,9-dienoate?
ethyl (4E)-2-nitrodeca-4,9-dienoate has a molecular weight of 241.29 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-2-nitrodeca-4,9-dienoate is sourced from PubChem (CID 5466561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).