methyl (E)-6-nitroundec-3-enoate

C12H21NO4 — CID 134979600

IUPACmethyl (E)-6-nitroundec-3-enoate
SMILESCCCCCC(C/C=C/CC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C12H21NO4/c1-3-4-5-8-11(13(15)16)9-6-7-10-12(14)17-2/h6-7,11H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyPNNOOZVHQPJZNF-VOTSOKGWSA-N
MW243.30 g/mol
LogP2.72
Rot. Bonds9

About methyl (E)-6-nitroundec-3-enoate

methyl (E)-6-nitroundec-3-enoate (PubChem CID 134979600) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (E)-6-nitroundec-3-enoate.

Molecular Properties

Compound Namemethyl (E)-6-nitroundec-3-enoate
PubChem CID134979600
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (E)-6-nitroundec-3-enoate
SMILESCCCCCC(C/C=C/CC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C12H21NO4/c1-3-4-5-8-11(13(15)16)9-6-7-10-12(14)17-2/h6-7,11H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyPNNOOZVHQPJZNF-VOTSOKGWSA-N
XLogP2.72
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-nitroundec-3-enoate?
The IUPAC name of methyl (E)-6-nitroundec-3-enoate (CID 134979600) is methyl (E)-6-nitroundec-3-enoate.
What is the SMILES notation for methyl (E)-6-nitroundec-3-enoate?
The canonical SMILES for methyl (E)-6-nitroundec-3-enoate is CCCCCC(C/C=C/CC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (E)-6-nitroundec-3-enoate?
The InChIKey is PNNOOZVHQPJZNF-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-4-5-8-11(13(15)16)9-6-7-10-12(14)17-2/h6-7,11H,3-5,8-10H2,1-2H3/b7-6+.
What are the key properties of methyl (E)-6-nitroundec-3-enoate?
methyl (E)-6-nitroundec-3-enoate has a molecular weight of 243.30 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-nitroundec-3-enoate is sourced from PubChem (CID 134979600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).