methyl (2E,6E)-7-nitroocta-2,6-dienoate

C9H13NO4 — CID 11127267

IUPACmethyl (2E,6E)-7-nitroocta-2,6-dienoate
SMILESCOC(=O)/C=C/CC/C=C(\C)[N+](=O)[O-]
InChIInChI=1S/C9H13NO4/c1-8(10(12)13)6-4-3-5-7-9(11)14-2/h5-7H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyUUDDOJUFDIJAEO-KQQUZDAGSA-N
MW199.21 g/mol
LogP1.68
Rot. Bonds5

About methyl (2E,6E)-7-nitroocta-2,6-dienoate

methyl (2E,6E)-7-nitroocta-2,6-dienoate (PubChem CID 11127267) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl (2E,6E)-7-nitroocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-7-nitroocta-2,6-dienoate
PubChem CID11127267
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl (2E,6E)-7-nitroocta-2,6-dienoate
SMILESCOC(=O)/C=C/CC/C=C(\C)[N+](=O)[O-]
InChIInChI=1S/C9H13NO4/c1-8(10(12)13)6-4-3-5-7-9(11)14-2/h5-7H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyUUDDOJUFDIJAEO-KQQUZDAGSA-N
XLogP1.68
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (Z)-3-nitropent-2-enoate
CID 11521161
ethyl (Z)-4-methyl-3-nitropent-2-enoate
CID 12436527
Methyl 4-methyl-2-nitro-2-pentenoate
CID 85157100
methyl (Z)-4-methyl-2-nitropent-2-enoate
CID 12119933
ethyl (E)-3-nitropent-2-enoate
CID 12436524
ethyl (Z)-3-nitrohex-2-enoate
CID 12436525
ethyl (E)-6-nitrohex-2-enoate
CID 71527030
ethyl (Z)-3-nitrohept-2-enoate
CID 134893615
methyl (2E)-8-nitronona-2,8-dienoate
CID 10656215
methyl (2Z)-8-nitronona-2,8-dienoate
CID 10751077
methyl (2E)-7-nitroocta-2,7-dienoate
CID 10774368
ethyl (E)-4-methyl-3-nitropent-2-enoate
CID 12436528

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-7-nitroocta-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-7-nitroocta-2,6-dienoate (CID 11127267) is methyl (2E,6E)-7-nitroocta-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-7-nitroocta-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-7-nitroocta-2,6-dienoate is COC(=O)/C=C/CC/C=C(\C)[N+](=O)[O-].
What is the InChIKey of methyl (2E,6E)-7-nitroocta-2,6-dienoate?
The InChIKey is UUDDOJUFDIJAEO-KQQUZDAGSA-N. The full InChI is InChI=1S/C9H13NO4/c1-8(10(12)13)6-4-3-5-7-9(11)14-2/h5-7H,3-4H2,1-2H3/b7-5+,8-6+.
What are the key properties of methyl (2E,6E)-7-nitroocta-2,6-dienoate?
methyl (2E,6E)-7-nitroocta-2,6-dienoate has a molecular weight of 199.21 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-7-nitroocta-2,6-dienoate is sourced from PubChem (CID 11127267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).