ethyl (Z)-3-nitrooct-2-enoate

C10H17NO4 — CID 11160219

IUPACethyl (Z)-3-nitrooct-2-enoate
SMILESCCCCC/C(=C/C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-3-5-6-7-9(11(13)14)8-10(12)15-4-2/h8H,3-7H2,1-2H3/b9-8-
InChIKeyLRNAKZROYHXLMZ-HJWRWDBZSA-N
MW215.25 g/mol
LogP2.29
Rot. Bonds7

About ethyl (Z)-3-nitrooct-2-enoate

ethyl (Z)-3-nitrooct-2-enoate (PubChem CID 11160219) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl (Z)-3-nitrooct-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-nitrooct-2-enoate
PubChem CID11160219
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl (Z)-3-nitrooct-2-enoate
SMILESCCCCC/C(=C/C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-3-5-6-7-9(11(13)14)8-10(12)15-4-2/h8H,3-7H2,1-2H3/b9-8-
InChIKeyLRNAKZROYHXLMZ-HJWRWDBZSA-N
XLogP2.29
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 ≤ 52.29
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'}

Analyze ethyl (Z)-3-nitrooct-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-3-nitropent-2-enoate
CID 11521161
ethyl (Z)-4-methyl-3-nitropent-2-enoate
CID 12436527
ethyl (E)-3-nitrooct-2-enoate
CID 11435857
ethyl (E)-3-nitropent-2-enoate
CID 12436524
ethyl (Z)-3-nitrohex-2-enoate
CID 12436525
ethyl (E)-8-nitrooct-2-enoate
CID 44549169
ethyl (Z)-8-nitrooct-2-enoate
CID 134838470
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 ethyl (Z)-3-nitrooct-2-enoate?
The IUPAC name of ethyl (Z)-3-nitrooct-2-enoate (CID 11160219) is ethyl (Z)-3-nitrooct-2-enoate.
What is the SMILES notation for ethyl (Z)-3-nitrooct-2-enoate?
The canonical SMILES for ethyl (Z)-3-nitrooct-2-enoate is CCCCC/C(=C/C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-3-nitrooct-2-enoate?
The InChIKey is LRNAKZROYHXLMZ-HJWRWDBZSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-5-6-7-9(11(13)14)8-10(12)15-4-2/h8H,3-7H2,1-2H3/b9-8-.
What are the key properties of ethyl (Z)-3-nitrooct-2-enoate?
ethyl (Z)-3-nitrooct-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-nitrooct-2-enoate is sourced from PubChem (CID 11160219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).