[(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene

C22H30N2O — CID 102344555

IUPAC[(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene
SMILESC=C(C)[C@@H](CCC(C)=C=CC(C)(C)CC=[N+]=[N-])OCc1ccccc1
InChIInChI=1S/C22H30N2O/c1-18(2)21(25-17-20-9-7-6-8-10-20)12-11-19(3)13-14-22(4,5)15-16-24-23/h6-10,14,16,21H,1,11-12,15,17H2,2-5H3/t13?,21-/m1/s1
InChIKeyWXHUSCGVWUIIBU-QUXALOBESA-N
MW338.50 g/mol
LogP5.75
Rot. Bonds10

About [(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene

[(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene (PubChem CID 102344555) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is [(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene
PubChem CID102344555
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name[(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene
SMILESC=C(C)[C@@H](CCC(C)=C=CC(C)(C)CC=[N+]=[N-])OCc1ccccc1
InChIInChI=1S/C22H30N2O/c1-18(2)21(25-17-20-9-7-6-8-10-20)12-11-19(3)13-14-22(4,5)15-16-24-23/h6-10,14,16,21H,1,11-12,15,17H2,2-5H3/t13?,21-/m1/s1
InChIKeyWXHUSCGVWUIIBU-QUXALOBESA-N
XLogP5.75
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 14283127
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Frequently Asked Questions

What is the IUPAC name of [(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene?
The IUPAC name of [(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene (CID 102344555) is [(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene.
What is the SMILES notation for [(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene?
The canonical SMILES for [(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene is C=C(C)[C@@H](CCC(C)=C=CC(C)(C)CC=[N+]=[N-])OCc1ccccc1.
What is the InChIKey of [(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene?
The InChIKey is WXHUSCGVWUIIBU-QUXALOBESA-N. The full InChI is InChI=1S/C22H30N2O/c1-18(2)21(25-17-20-9-7-6-8-10-20)12-11-19(3)13-14-22(4,5)15-16-24-23/h6-10,14,16,21H,1,11-12,15,17H2,2-5H3/t13?,21-/m1/s1.
What are the key properties of [(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene?
[(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene has a molecular weight of 338.50 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-11-diazo-2,6,9,9-tetramethylundeca-1,6,7-trien-3-yl]oxymethylbenzene is sourced from PubChem (CID 102344555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).