(6E)-4-methyl-4-nitrodeca-1,6-diene

C11H19NO2 — CID 102590751

IUPAC(6E)-4-methyl-4-nitrodeca-1,6-diene
SMILESC=CCC(C)(C/C=C/CCC)[N+](=O)[O-]
InChIInChI=1S/C11H19NO2/c1-4-6-7-8-10-11(3,9-5-2)12(13)14/h5,7-8H,2,4,6,9-10H2,1,3H3/b8-7+
InChIKeyOQPUBJVXIDBMLO-BQYQJAHWSA-N
MW197.28 g/mol
LogP3.34
Rot. Bonds7

About (6E)-4-methyl-4-nitrodeca-1,6-diene

(6E)-4-methyl-4-nitrodeca-1,6-diene (PubChem CID 102590751) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (6E)-4-methyl-4-nitrodeca-1,6-diene.

Molecular Properties

Compound Name(6E)-4-methyl-4-nitrodeca-1,6-diene
PubChem CID102590751
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(6E)-4-methyl-4-nitrodeca-1,6-diene
SMILESC=CCC(C)(C/C=C/CCC)[N+](=O)[O-]
InChIInChI=1S/C11H19NO2/c1-4-6-7-8-10-11(3,9-5-2)12(13)14/h5,7-8H,2,4,6,9-10H2,1,3H3/b8-7+
InChIKeyOQPUBJVXIDBMLO-BQYQJAHWSA-N
XLogP3.34
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (6E)-4-methyl-4-nitrodeca-1,6-diene?
The IUPAC name of (6E)-4-methyl-4-nitrodeca-1,6-diene (CID 102590751) is (6E)-4-methyl-4-nitrodeca-1,6-diene.
What is the SMILES notation for (6E)-4-methyl-4-nitrodeca-1,6-diene?
The canonical SMILES for (6E)-4-methyl-4-nitrodeca-1,6-diene is C=CCC(C)(C/C=C/CCC)[N+](=O)[O-].
What is the InChIKey of (6E)-4-methyl-4-nitrodeca-1,6-diene?
The InChIKey is OQPUBJVXIDBMLO-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-6-7-8-10-11(3,9-5-2)12(13)14/h5,7-8H,2,4,6,9-10H2,1,3H3/b8-7+.
What are the key properties of (6E)-4-methyl-4-nitrodeca-1,6-diene?
(6E)-4-methyl-4-nitrodeca-1,6-diene has a molecular weight of 197.28 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-4-methyl-4-nitrodeca-1,6-diene is sourced from PubChem (CID 102590751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).