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

C9H13NO4 — CID 10774368

IUPACmethyl (2E)-7-nitroocta-2,7-dienoate
SMILESC=C(CCC/C=C/C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H13NO4/c1-8(10(12)13)6-4-3-5-7-9(11)14-2/h5,7H,1,3-4,6H2,2H3/b7-5+
InChIKeyNRFDAWDBOOMBOE-FNORWQNLSA-N
MW199.21 g/mol
LogP1.68
Rot. Bonds6

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

methyl (2E)-7-nitroocta-2,7-dienoate (PubChem CID 10774368) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl (2E)-7-nitroocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E)-7-nitroocta-2,7-dienoate
PubChem CID10774368
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl (2E)-7-nitroocta-2,7-dienoate
SMILESC=C(CCC/C=C/C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H13NO4/c1-8(10(12)13)6-4-3-5-7-9(11)14-2/h5,7H,1,3-4,6H2,2H3/b7-5+
InChIKeyNRFDAWDBOOMBOE-FNORWQNLSA-N
XLogP1.68
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

methyl (2E,6E)-7-nitroocta-2,6-dienoate
CID 11127267
ethyl (E)-7-nitrohept-2-enoate
CID 90135470
ethyl (E)-3-nitrooct-2-enoate
CID 11435857
ethyl (Z)-3-nitrohex-2-enoate
CID 12436525
ethyl (Z)-3-nitrohept-2-enoate
CID 134893615
Methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
CID 143386813
methyl (2E)-8-nitronona-2,8-dienoate
CID 10656215
methyl (2Z)-8-nitronona-2,8-dienoate
CID 10751077
ethyl (Z)-3-nitrooct-2-enoate
CID 11160219
methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate
CID 101156708
methyl (2Z,6Z,12E)-13-nitrotetradeca-2,6,12-trienoate
CID 101262435
Ethyl 7-nitrohept-2-enoate
CID 123297317

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-7-nitroocta-2,7-dienoate?
The IUPAC name of methyl (2E)-7-nitroocta-2,7-dienoate (CID 10774368) is methyl (2E)-7-nitroocta-2,7-dienoate.
What is the SMILES notation for methyl (2E)-7-nitroocta-2,7-dienoate?
The canonical SMILES for methyl (2E)-7-nitroocta-2,7-dienoate is C=C(CCC/C=C/C(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (2E)-7-nitroocta-2,7-dienoate?
The InChIKey is NRFDAWDBOOMBOE-FNORWQNLSA-N. The full InChI is InChI=1S/C9H13NO4/c1-8(10(12)13)6-4-3-5-7-9(11)14-2/h5,7H,1,3-4,6H2,2H3/b7-5+.
What are the key properties of methyl (2E)-7-nitroocta-2,7-dienoate?
methyl (2E)-7-nitroocta-2,7-dienoate has a molecular weight of 199.21 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-7-nitroocta-2,7-dienoate is sourced from PubChem (CID 10774368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).