1-iodo-2,3,3,6,6-pentamethylcyclohexene

C11H19I — CID 146379857

IUPAC1-iodo-2,3,3,6,6-pentamethylcyclohexene
SMILESCC1=C(I)C(C)(C)CCC1(C)C
InChIInChI=1S/C11H19I/c1-8-9(12)11(4,5)7-6-10(8,2)3/h6-7H2,1-5H3
InChIKeyGXBXJKABNWLFBB-UHFFFAOYSA-N
MW278.18 g/mol
LogP4.54
Rot. Bonds

About 1-iodo-2,3,3,6,6-pentamethylcyclohexene

1-iodo-2,3,3,6,6-pentamethylcyclohexene (PubChem CID 146379857) has the molecular formula C11H19I and a molecular weight of 278.18 g/mol. Its IUPAC name is 1-iodo-2,3,3,6,6-pentamethylcyclohexene.

Molecular Properties

Compound Name1-iodo-2,3,3,6,6-pentamethylcyclohexene
PubChem CID146379857
Molecular FormulaC11H19I
Molecular Weight278.18 g/mol
Exact Mass278.05
IUPAC Name1-iodo-2,3,3,6,6-pentamethylcyclohexene
SMILESCC1=C(I)C(C)(C)CCC1(C)C
InChIInChI=1S/C11H19I/c1-8-9(12)11(4,5)7-6-10(8,2)3/h6-7H2,1-5H3
InChIKeyGXBXJKABNWLFBB-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,3,3,6,6-pentamethylcyclohexene?
The IUPAC name of 1-iodo-2,3,3,6,6-pentamethylcyclohexene (CID 146379857) is 1-iodo-2,3,3,6,6-pentamethylcyclohexene.
What is the SMILES notation for 1-iodo-2,3,3,6,6-pentamethylcyclohexene?
The canonical SMILES for 1-iodo-2,3,3,6,6-pentamethylcyclohexene is CC1=C(I)C(C)(C)CCC1(C)C.
What is the InChIKey of 1-iodo-2,3,3,6,6-pentamethylcyclohexene?
The InChIKey is GXBXJKABNWLFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19I/c1-8-9(12)11(4,5)7-6-10(8,2)3/h6-7H2,1-5H3.
What are the key properties of 1-iodo-2,3,3,6,6-pentamethylcyclohexene?
1-iodo-2,3,3,6,6-pentamethylcyclohexene has a molecular weight of 278.18 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,3,3,6,6-pentamethylcyclohexene is sourced from PubChem (CID 146379857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).