1-iodo-2,3-dimethylbuta-1,3-diene

C6H9I — CID 85441066

IUPAC1-iodo-2,3-dimethylbuta-1,3-diene
SMILESC=C(C)C(C)=CI
InChIInChI=1S/C6H9I/c1-5(2)6(3)4-7/h4H,1H2,2-3H3
InChIKeyUZRRFKLNEZMBJC-UHFFFAOYSA-N
MW208.04 g/mol
LogP2.90
Rot. Bonds1

About 1-iodo-2,3-dimethylbuta-1,3-diene

1-iodo-2,3-dimethylbuta-1,3-diene (PubChem CID 85441066) has the molecular formula C6H9I and a molecular weight of 208.04 g/mol. Its IUPAC name is 1-iodo-2,3-dimethylbuta-1,3-diene.

Molecular Properties

Compound Name1-iodo-2,3-dimethylbuta-1,3-diene
PubChem CID85441066
Molecular FormulaC6H9I
Molecular Weight208.04 g/mol
Exact Mass207.97
IUPAC Name1-iodo-2,3-dimethylbuta-1,3-diene
SMILESC=C(C)C(C)=CI
InChIInChI=1S/C6H9I/c1-5(2)6(3)4-7/h4H,1H2,2-3H3
InChIKeyUZRRFKLNEZMBJC-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,3-dimethylbuta-1,3-diene?
The IUPAC name of 1-iodo-2,3-dimethylbuta-1,3-diene (CID 85441066) is 1-iodo-2,3-dimethylbuta-1,3-diene.
What is the SMILES notation for 1-iodo-2,3-dimethylbuta-1,3-diene?
The canonical SMILES for 1-iodo-2,3-dimethylbuta-1,3-diene is C=C(C)C(C)=CI.
What is the InChIKey of 1-iodo-2,3-dimethylbuta-1,3-diene?
The InChIKey is UZRRFKLNEZMBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9I/c1-5(2)6(3)4-7/h4H,1H2,2-3H3.
What are the key properties of 1-iodo-2,3-dimethylbuta-1,3-diene?
1-iodo-2,3-dimethylbuta-1,3-diene has a molecular weight of 208.04 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,3-dimethylbuta-1,3-diene is sourced from PubChem (CID 85441066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).