6-iodohex-1-en-5-yne

C6H7I — CID 173276021

IUPAC6-iodohex-1-en-5-yne
SMILESC=CCCC#CI
InChIInChI=1S/C6H7I/c1-2-3-4-5-6-7/h2H,1,3-4H2
InChIKeyYSOCZLFPOWGBOW-UHFFFAOYSA-N
MW206.03 g/mol
LogP2.35
Rot. Bonds2

About 6-iodohex-1-en-5-yne

6-iodohex-1-en-5-yne (PubChem CID 173276021) has the molecular formula C6H7I and a molecular weight of 206.03 g/mol. Its IUPAC name is 6-iodohex-1-en-5-yne.

Molecular Properties

Compound Name6-iodohex-1-en-5-yne
PubChem CID173276021
Molecular FormulaC6H7I
Molecular Weight206.03 g/mol
Exact Mass205.96
IUPAC Name6-iodohex-1-en-5-yne
SMILESC=CCCC#CI
InChIInChI=1S/C6H7I/c1-2-3-4-5-6-7/h2H,1,3-4H2
InChIKeyYSOCZLFPOWGBOW-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.03
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodohex-1-en-5-yne?
The IUPAC name of 6-iodohex-1-en-5-yne (CID 173276021) is 6-iodohex-1-en-5-yne.
What is the SMILES notation for 6-iodohex-1-en-5-yne?
The canonical SMILES for 6-iodohex-1-en-5-yne is C=CCCC#CI.
What is the InChIKey of 6-iodohex-1-en-5-yne?
The InChIKey is YSOCZLFPOWGBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7I/c1-2-3-4-5-6-7/h2H,1,3-4H2.
What are the key properties of 6-iodohex-1-en-5-yne?
6-iodohex-1-en-5-yne has a molecular weight of 206.03 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodohex-1-en-5-yne is sourced from PubChem (CID 173276021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).