[10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite

C13H20N2O4 — CID 91441145

IUPAC[10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite
SMILESC=CC(CCC=CC(CON=O)CC(=C)C)ON=O
InChIInChI=1S/C13H20N2O4/c1-4-13(19-15-17)8-6-5-7-12(9-11(2)3)10-18-14-16/h4-5,7,12-13H,1-2,6,8-10H2,3H3
InChIKeyQEYNJUAGDKJZMO-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.86
Rot. Bonds12

About [10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite

[10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite (PubChem CID 91441145) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is [10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite.

Molecular Properties

Compound Name[10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite
PubChem CID91441145
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name[10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite
SMILESC=CC(CCC=CC(CON=O)CC(=C)C)ON=O
InChIInChI=1S/C13H20N2O4/c1-4-13(19-15-17)8-6-5-7-12(9-11(2)3)10-18-14-16/h4-5,7,12-13H,1-2,6,8-10H2,3H3
InChIKeyQEYNJUAGDKJZMO-UHFFFAOYSA-N
XLogP3.86
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite 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 [10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite?
The IUPAC name of [10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite (CID 91441145) is [10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite.
What is the SMILES notation for [10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite?
The canonical SMILES for [10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite is C=CC(CCC=CC(CON=O)CC(=C)C)ON=O.
What is the InChIKey of [10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite?
The InChIKey is QEYNJUAGDKJZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-13(19-15-17)8-6-5-7-12(9-11(2)3)10-18-14-16/h4-5,7,12-13H,1-2,6,8-10H2,3H3.
What are the key properties of [10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite?
[10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite has a molecular weight of 268.31 g/mol, XLogP of 3.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-methyl-8-(nitrosooxymethyl)undeca-1,6,10-trien-3-yl] nitrite is sourced from PubChem (CID 91441145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).