5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene

C21H35I — CID 170141085

IUPAC5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene
SMILESCc1cc(CCCC(C)(C)C)cc(C)c1CCCC(C)(C)I
InChIInChI=1S/C21H35I/c1-16-14-18(10-8-12-20(3,4)5)15-17(2)19(16)11-9-13-21(6,7)22/h14-15H,8-13H2,1-7H3
InChIKeyNDJLCMWGXZMBJO-UHFFFAOYSA-N
MW414.42 g/mol
LogP7.21
Rot. Bonds7

About 5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene

5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene (PubChem CID 170141085) has the molecular formula C21H35I and a molecular weight of 414.42 g/mol. Its IUPAC name is 5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene
PubChem CID170141085
Molecular FormulaC21H35I
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene
SMILESCc1cc(CCCC(C)(C)C)cc(C)c1CCCC(C)(C)I
InChIInChI=1S/C21H35I/c1-16-14-18(10-8-12-20(3,4)5)15-17(2)19(16)11-9-13-21(6,7)22/h14-15H,8-13H2,1-7H3
InChIKeyNDJLCMWGXZMBJO-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene?
The IUPAC name of 5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene (CID 170141085) is 5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene.
What is the SMILES notation for 5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene?
The canonical SMILES for 5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene is Cc1cc(CCCC(C)(C)C)cc(C)c1CCCC(C)(C)I.
What is the InChIKey of 5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene?
The InChIKey is NDJLCMWGXZMBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35I/c1-16-14-18(10-8-12-20(3,4)5)15-17(2)19(16)11-9-13-21(6,7)22/h14-15H,8-13H2,1-7H3.
What are the key properties of 5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene?
5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene has a molecular weight of 414.42 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene is sourced from PubChem (CID 170141085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).