5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene

C11H17I — CID 129196618

IUPAC5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene
SMILESCC(C)(C)C1(C)C=CC(I)=CC1
InChIInChI=1S/C11H17I/c1-10(2,3)11(4)7-5-9(12)6-8-11/h5-7H,8H2,1-4H3
InChIKeyYGERJLBJRGGQGF-UHFFFAOYSA-N
MW276.16 g/mol
LogP4.32
Rot. Bonds

About 5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene

5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene (PubChem CID 129196618) has the molecular formula C11H17I and a molecular weight of 276.16 g/mol. Its IUPAC name is 5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene
PubChem CID129196618
Molecular FormulaC11H17I
Molecular Weight276.16 g/mol
Exact Mass276.04
IUPAC Name5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene
SMILESCC(C)(C)C1(C)C=CC(I)=CC1
InChIInChI=1S/C11H17I/c1-10(2,3)11(4)7-5-9(12)6-8-11/h5-7H,8H2,1-4H3
InChIKeyYGERJLBJRGGQGF-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 54.32
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 5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene?
The IUPAC name of 5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene (CID 129196618) is 5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene is CC(C)(C)C1(C)C=CC(I)=CC1.
What is the InChIKey of 5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene?
The InChIKey is YGERJLBJRGGQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17I/c1-10(2,3)11(4)7-5-9(12)6-8-11/h5-7H,8H2,1-4H3.
What are the key properties of 5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene?
5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene has a molecular weight of 276.16 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-iodo-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 129196618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).