8-iodooct-1-yne

C8H13I — CID 22621556

IUPAC8-iodooct-1-yne
SMILESC#CCCCCCCI
InChIInChI=1S/C8H13I/c1-2-3-4-5-6-7-8-9/h1H,3-8H2
InChIKeyVXWVPOUMFOAVML-UHFFFAOYSA-N
MW236.10 g/mol
LogP3.01
Rot. Bonds5

About 8-iodooct-1-yne

8-iodooct-1-yne (PubChem CID 22621556) has the molecular formula C8H13I and a molecular weight of 236.10 g/mol. Its IUPAC name is 8-iodooct-1-yne.

Molecular Properties

Compound Name8-iodooct-1-yne
PubChem CID22621556
Molecular FormulaC8H13I
Molecular Weight236.10 g/mol
Exact Mass236.01
IUPAC Name8-iodooct-1-yne
SMILESC#CCCCCCCI
InChIInChI=1S/C8H13I/c1-2-3-4-5-6-7-8-9/h1H,3-8H2
InChIKeyVXWVPOUMFOAVML-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-iodooct-1-yne?
The IUPAC name of 8-iodooct-1-yne (CID 22621556) is 8-iodooct-1-yne.
What is the SMILES notation for 8-iodooct-1-yne?
The canonical SMILES for 8-iodooct-1-yne is C#CCCCCCCI.
What is the InChIKey of 8-iodooct-1-yne?
The InChIKey is VXWVPOUMFOAVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13I/c1-2-3-4-5-6-7-8-9/h1H,3-8H2.
What are the key properties of 8-iodooct-1-yne?
8-iodooct-1-yne has a molecular weight of 236.10 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodooct-1-yne is sourced from PubChem (CID 22621556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).