2-iodo-6-methylhepta-2,5-diene

C8H13I — CID 71330256

IUPAC2-iodo-6-methylhepta-2,5-diene
SMILESCC(C)=CCC=C(C)I
InChIInChI=1S/C8H13I/c1-7(2)5-4-6-8(3)9/h5-6H,4H2,1-3H3
InChIKeyZHTKSTSBVFANCD-UHFFFAOYSA-N
MW236.10 g/mol
LogP3.68
Rot. Bonds2

About 2-iodo-6-methylhepta-2,5-diene

2-iodo-6-methylhepta-2,5-diene (PubChem CID 71330256) has the molecular formula C8H13I and a molecular weight of 236.10 g/mol. Its IUPAC name is 2-iodo-6-methylhepta-2,5-diene.

Molecular Properties

Compound Name2-iodo-6-methylhepta-2,5-diene
PubChem CID71330256
Molecular FormulaC8H13I
Molecular Weight236.10 g/mol
Exact Mass236.01
IUPAC Name2-iodo-6-methylhepta-2,5-diene
SMILESCC(C)=CCC=C(C)I
InChIInChI=1S/C8H13I/c1-7(2)5-4-6-8(3)9/h5-6H,4H2,1-3H3
InChIKeyZHTKSTSBVFANCD-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methylhepta-2,5-diene?
The IUPAC name of 2-iodo-6-methylhepta-2,5-diene (CID 71330256) is 2-iodo-6-methylhepta-2,5-diene.
What is the SMILES notation for 2-iodo-6-methylhepta-2,5-diene?
The canonical SMILES for 2-iodo-6-methylhepta-2,5-diene is CC(C)=CCC=C(C)I.
What is the InChIKey of 2-iodo-6-methylhepta-2,5-diene?
The InChIKey is ZHTKSTSBVFANCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13I/c1-7(2)5-4-6-8(3)9/h5-6H,4H2,1-3H3.
What are the key properties of 2-iodo-6-methylhepta-2,5-diene?
2-iodo-6-methylhepta-2,5-diene has a molecular weight of 236.10 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methylhepta-2,5-diene is sourced from PubChem (CID 71330256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).