(E)-4-nitrooct-4-ene

C8H15NO2 — CID 6507983

IUPAC(E)-4-nitrooct-4-ene
SMILESCCC/C=C(\CCC)[N+](=O)[O-]
InChIInChI=1S/C8H15NO2/c1-3-5-7-8(6-4-2)9(10)11/h7H,3-6H2,1-2H3/b8-7+
InChIKeyMVOOCGHEOGPRHL-BQYQJAHWSA-N
MW157.21 g/mol
LogP2.75
Rot. Bonds5

About (E)-4-nitrooct-4-ene

(E)-4-nitrooct-4-ene (PubChem CID 6507983) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (E)-4-nitrooct-4-ene.

Molecular Properties

Compound Name(E)-4-nitrooct-4-ene
PubChem CID6507983
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(E)-4-nitrooct-4-ene
SMILESCCC/C=C(\CCC)[N+](=O)[O-]
InChIInChI=1S/C8H15NO2/c1-3-5-7-8(6-4-2)9(10)11/h7H,3-6H2,1-2H3/b8-7+
InChIKeyMVOOCGHEOGPRHL-BQYQJAHWSA-N
XLogP2.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-4-nitrooct-4-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-nitrooct-4-ene?
The IUPAC name of (E)-4-nitrooct-4-ene (CID 6507983) is (E)-4-nitrooct-4-ene.
What is the SMILES notation for (E)-4-nitrooct-4-ene?
The canonical SMILES for (E)-4-nitrooct-4-ene is CCC/C=C(\CCC)[N+](=O)[O-].
What is the InChIKey of (E)-4-nitrooct-4-ene?
The InChIKey is MVOOCGHEOGPRHL-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-5-7-8(6-4-2)9(10)11/h7H,3-6H2,1-2H3/b8-7+.
What are the key properties of (E)-4-nitrooct-4-ene?
(E)-4-nitrooct-4-ene has a molecular weight of 157.21 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-nitrooct-4-ene is sourced from PubChem (CID 6507983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).