dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate

C13H19NO6 — CID 12032087

IUPACdimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate
SMILESCOC(=O)C/C=C/CC(C/C=C/CC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C13H19NO6/c1-19-12(15)9-5-3-7-11(14(17)18)8-4-6-10-13(16)20-2/h3-6,11H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyJKAKTWMEXFSSIK-GGWOSOGESA-N
MW285.30 g/mol
LogP1.65
Rot. Bonds9

About dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate

dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate (PubChem CID 12032087) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate.

Molecular Properties

Compound Namedimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate
PubChem CID12032087
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namedimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate
SMILESCOC(=O)C/C=C/CC(C/C=C/CC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C13H19NO6/c1-19-12(15)9-5-3-7-11(14(17)18)8-4-6-10-13(16)20-2/h3-6,11H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyJKAKTWMEXFSSIK-GGWOSOGESA-N
XLogP1.65
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4E,9E)-7-nitrotrideca-4,9-diene-2,12-dione
CID 13170127
methyl (E)-6-nitroundec-3-enoate
CID 134979600
methyl (E)-5-methyl-6-nitrohex-3-enoate
CID 134993405
methyl (E)-3-nitrohept-4-enoate
CID 146163414
methyl (E)-5-nitrohept-3-enoate
CID 146163492
4,9-Decadienoic acid, 2-nitro-, ethyl ester
CID 5466561
Ethyl 2-nitrodeca-4,9-dienoate
CID 533718
Methyl 5-nitrohex-3-enoate
CID 85247178
ethyl (E)-5-nitrohex-3-enoate
CID 121272453
methyl (E)-5-nitrohex-3-enoate
CID 121272548
methyl (E)-5-nitropent-3-enoate
CID 121272729
Ethyl 5-nitrohex-3-enoate
CID 141502978

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate?
The IUPAC name of dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate (CID 12032087) is dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate.
What is the SMILES notation for dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate?
The canonical SMILES for dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate is COC(=O)C/C=C/CC(C/C=C/CC(=O)OC)[N+](=O)[O-].
What is the InChIKey of dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate?
The InChIKey is JKAKTWMEXFSSIK-GGWOSOGESA-N. The full InChI is InChI=1S/C13H19NO6/c1-19-12(15)9-5-3-7-11(14(17)18)8-4-6-10-13(16)20-2/h3-6,11H,7-10H2,1-2H3/b5-3+,6-4+.
What are the key properties of dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate?
dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate has a molecular weight of 285.30 g/mol, XLogP of 1.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E,8E)-6-nitroundeca-3,8-dienedioate is sourced from PubChem (CID 12032087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).