6-iodo-4-methylhex-2-yne

C7H11I — CID 174796032

IUPAC6-iodo-4-methylhex-2-yne
SMILESCC#CC(C)CCI
InChIInChI=1S/C7H11I/c1-3-4-7(2)5-6-8/h7H,5-6H2,1-2H3
InChIKeyBQJSSXDWUZJOFF-UHFFFAOYSA-N
MW222.07 g/mol
LogP2.47
Rot. Bonds2

About 6-iodo-4-methylhex-2-yne

6-iodo-4-methylhex-2-yne (PubChem CID 174796032) has the molecular formula C7H11I and a molecular weight of 222.07 g/mol. Its IUPAC name is 6-iodo-4-methylhex-2-yne.

Molecular Properties

Compound Name6-iodo-4-methylhex-2-yne
PubChem CID174796032
Molecular FormulaC7H11I
Molecular Weight222.07 g/mol
Exact Mass221.99
IUPAC Name6-iodo-4-methylhex-2-yne
SMILESCC#CC(C)CCI
InChIInChI=1S/C7H11I/c1-3-4-7(2)5-6-8/h7H,5-6H2,1-2H3
InChIKeyBQJSSXDWUZJOFF-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-1,3-diiodobutane
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7-iodo-5-methyl-2-methylidene-N-prop-2-enylhept-3-yn-1-amine
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(2R)-4-iodobutan-2-ol
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(2R)-4-iodo-2-methylbutan-1-ol
CID 139766898
1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene
CID 83922391
(3S,4R)-2,4,6-trimethylnon-7-yn-3-ol;tungsten
CID 59856239
1,7-diiodo-3,5-dimethylheptan-4-ol
CID 18921089
1-methyl-4-(2-methylpent-3-ynyl)benzene
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[(2R)-4-iodobutan-2-yl]carbamic acid
CID 141075426

Frequently Asked Questions

What is the IUPAC name of 6-iodo-4-methylhex-2-yne?
The IUPAC name of 6-iodo-4-methylhex-2-yne (CID 174796032) is 6-iodo-4-methylhex-2-yne.
What is the SMILES notation for 6-iodo-4-methylhex-2-yne?
The canonical SMILES for 6-iodo-4-methylhex-2-yne is CC#CC(C)CCI.
What is the InChIKey of 6-iodo-4-methylhex-2-yne?
The InChIKey is BQJSSXDWUZJOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11I/c1-3-4-7(2)5-6-8/h7H,5-6H2,1-2H3.
What are the key properties of 6-iodo-4-methylhex-2-yne?
6-iodo-4-methylhex-2-yne has a molecular weight of 222.07 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-4-methylhex-2-yne is sourced from PubChem (CID 174796032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).