1-(1-iodononyl)-2,3-dimethylnaphthalene

C21H29I — CID 20554947

IUPAC1-(1-iodononyl)-2,3-dimethylnaphthalene
SMILESCCCCCCCCC(I)c1c(C)c(C)cc2ccccc12
InChIInChI=1S/C21H29I/c1-4-5-6-7-8-9-14-20(22)21-17(3)16(2)15-18-12-10-11-13-19(18)21/h10-13,15,20H,4-9,14H2,1-3H3
InChIKeyYOWIWAUPUJEMBG-UHFFFAOYSA-N
MW408.37 g/mol
LogP7.68
Rot. Bonds8

About 1-(1-iodononyl)-2,3-dimethylnaphthalene

1-(1-iodononyl)-2,3-dimethylnaphthalene (PubChem CID 20554947) has the molecular formula C21H29I and a molecular weight of 408.37 g/mol. Its IUPAC name is 1-(1-iodononyl)-2,3-dimethylnaphthalene.

Molecular Properties

Compound Name1-(1-iodononyl)-2,3-dimethylnaphthalene
PubChem CID20554947
Molecular FormulaC21H29I
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Name1-(1-iodononyl)-2,3-dimethylnaphthalene
SMILESCCCCCCCCC(I)c1c(C)c(C)cc2ccccc12
InChIInChI=1S/C21H29I/c1-4-5-6-7-8-9-14-20(22)21-17(3)16(2)15-18-12-10-11-13-19(18)21/h10-13,15,20H,4-9,14H2,1-3H3
InChIKeyYOWIWAUPUJEMBG-UHFFFAOYSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-iodononyl)-2,3-dimethylnaphthalene?
The IUPAC name of 1-(1-iodononyl)-2,3-dimethylnaphthalene (CID 20554947) is 1-(1-iodononyl)-2,3-dimethylnaphthalene.
What is the SMILES notation for 1-(1-iodononyl)-2,3-dimethylnaphthalene?
The canonical SMILES for 1-(1-iodononyl)-2,3-dimethylnaphthalene is CCCCCCCCC(I)c1c(C)c(C)cc2ccccc12.
What is the InChIKey of 1-(1-iodononyl)-2,3-dimethylnaphthalene?
The InChIKey is YOWIWAUPUJEMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29I/c1-4-5-6-7-8-9-14-20(22)21-17(3)16(2)15-18-12-10-11-13-19(18)21/h10-13,15,20H,4-9,14H2,1-3H3.
What are the key properties of 1-(1-iodononyl)-2,3-dimethylnaphthalene?
1-(1-iodononyl)-2,3-dimethylnaphthalene has a molecular weight of 408.37 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodononyl)-2,3-dimethylnaphthalene is sourced from PubChem (CID 20554947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).