1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene

C22H35I — CID 170105111

IUPAC1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene
SMILESCCC(C)(C)CCCc1ccc(C)c(CCCC2(I)CC2)c1C
InChIInChI=1S/C22H35I/c1-6-21(4,5)13-7-9-19-12-11-17(2)20(18(19)3)10-8-14-22(23)15-16-22/h11-12H,6-10,13-16H2,1-5H3
InChIKeyCQSBBXQQRXEURR-UHFFFAOYSA-N
MW426.43 g/mol
LogP7.35
Rot. Bonds9

About 1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene

1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene (PubChem CID 170105111) has the molecular formula C22H35I and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene
PubChem CID170105111
Molecular FormulaC22H35I
Molecular Weight426.43 g/mol
Exact Mass426.18
IUPAC Name1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene
SMILESCCC(C)(C)CCCc1ccc(C)c(CCCC2(I)CC2)c1C
InChIInChI=1S/C22H35I/c1-6-21(4,5)13-7-9-19-12-11-17(2)20(18(19)3)10-8-14-22(23)15-16-22/h11-12H,6-10,13-16H2,1-5H3
InChIKeyCQSBBXQQRXEURR-UHFFFAOYSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 57.35
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 1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene?
The IUPAC name of 1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene (CID 170105111) is 1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene.
What is the SMILES notation for 1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene?
The canonical SMILES for 1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene is CCC(C)(C)CCCc1ccc(C)c(CCCC2(I)CC2)c1C.
What is the InChIKey of 1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene?
The InChIKey is CQSBBXQQRXEURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35I/c1-6-21(4,5)13-7-9-19-12-11-17(2)20(18(19)3)10-8-14-22(23)15-16-22/h11-12H,6-10,13-16H2,1-5H3.
What are the key properties of 1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene?
1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene has a molecular weight of 426.43 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene is sourced from PubChem (CID 170105111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).