1-iodo-5-methylhex-1-yne

C7H11I — CID 14941760

IUPAC1-iodo-5-methylhex-1-yne
SMILESCC(C)CCC#CI
InChIInChI=1S/C7H11I/c1-7(2)5-3-4-6-8/h7H,3,5H2,1-2H3
InChIKeyNSDALFVVQFXLNJ-UHFFFAOYSA-N
MW222.07 g/mol
LogP2.82
Rot. Bonds2

About 1-iodo-5-methylhex-1-yne

1-iodo-5-methylhex-1-yne (PubChem CID 14941760) has the molecular formula C7H11I and a molecular weight of 222.07 g/mol. Its IUPAC name is 1-iodo-5-methylhex-1-yne.

Molecular Properties

Compound Name1-iodo-5-methylhex-1-yne
PubChem CID14941760
Molecular FormulaC7H11I
Molecular Weight222.07 g/mol
Exact Mass221.99
IUPAC Name1-iodo-5-methylhex-1-yne
SMILESCC(C)CCC#CI
InChIInChI=1S/C7H11I/c1-7(2)5-3-4-6-8/h7H,3,5H2,1-2H3
InChIKeyNSDALFVVQFXLNJ-UHFFFAOYSA-N
XLogP2.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 1-iodo-5-methylhex-1-yne?
The IUPAC name of 1-iodo-5-methylhex-1-yne (CID 14941760) is 1-iodo-5-methylhex-1-yne.
What is the SMILES notation for 1-iodo-5-methylhex-1-yne?
The canonical SMILES for 1-iodo-5-methylhex-1-yne is CC(C)CCC#CI.
What is the InChIKey of 1-iodo-5-methylhex-1-yne?
The InChIKey is NSDALFVVQFXLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11I/c1-7(2)5-3-4-6-8/h7H,3,5H2,1-2H3.
What are the key properties of 1-iodo-5-methylhex-1-yne?
1-iodo-5-methylhex-1-yne has a molecular weight of 222.07 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-5-methylhex-1-yne is sourced from PubChem (CID 14941760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).