2-iodo-1,3,3-trimethylcyclohexene

C9H15I — CID 10977858

IUPAC2-iodo-1,3,3-trimethylcyclohexene
SMILESCC1=C(I)C(C)(C)CCC1
InChIInChI=1S/C9H15I/c1-7-5-4-6-9(2,3)8(7)10/h4-6H2,1-3H3
InChIKeyRKRRDQLUOUMBJG-UHFFFAOYSA-N
MW250.12 g/mol
LogP3.91
Rot. Bonds

About 2-iodo-1,3,3-trimethylcyclohexene

2-iodo-1,3,3-trimethylcyclohexene (PubChem CID 10977858) has the molecular formula C9H15I and a molecular weight of 250.12 g/mol. Its IUPAC name is 2-iodo-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-iodo-1,3,3-trimethylcyclohexene
PubChem CID10977858
Molecular FormulaC9H15I
Molecular Weight250.12 g/mol
Exact Mass250.02
IUPAC Name2-iodo-1,3,3-trimethylcyclohexene
SMILESCC1=C(I)C(C)(C)CCC1
InChIInChI=1S/C9H15I/c1-7-5-4-6-9(2,3)8(7)10/h4-6H2,1-3H3
InChIKeyRKRRDQLUOUMBJG-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 53.91
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 2-iodo-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-iodo-1,3,3-trimethylcyclohexene (CID 10977858) is 2-iodo-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-iodo-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-iodo-1,3,3-trimethylcyclohexene is CC1=C(I)C(C)(C)CCC1.
What is the InChIKey of 2-iodo-1,3,3-trimethylcyclohexene?
The InChIKey is RKRRDQLUOUMBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15I/c1-7-5-4-6-9(2,3)8(7)10/h4-6H2,1-3H3.
What are the key properties of 2-iodo-1,3,3-trimethylcyclohexene?
2-iodo-1,3,3-trimethylcyclohexene has a molecular weight of 250.12 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 10977858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).