hex-1-yne;1-iodohex-1-yne

C12H19I — CID 162160797

IUPAChex-1-yne;1-iodohex-1-yne
SMILESC#CCCCC.CCCCC#CI
InChIInChI=1S/C6H9I.C6H10/c1-2-3-4-5-6-7;1-3-5-6-4-2/h2-4H2,1H3;1H,4-6H2,2H3
InChIKeyZMLJQCKKCUGZJH-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.38
Rot. Bonds4

About hex-1-yne;1-iodohex-1-yne

hex-1-yne;1-iodohex-1-yne (PubChem CID 162160797) has the molecular formula C12H19I and a molecular weight of 290.19 g/mol. Its IUPAC name is hex-1-yne;1-iodohex-1-yne.

Molecular Properties

Compound Namehex-1-yne;1-iodohex-1-yne
PubChem CID162160797
Molecular FormulaC12H19I
Molecular Weight290.19 g/mol
Exact Mass290.05
IUPAC Namehex-1-yne;1-iodohex-1-yne
SMILESC#CCCCC.CCCCC#CI
InChIInChI=1S/C6H9I.C6H10/c1-2-3-4-5-6-7;1-3-5-6-4-2/h2-4H2,1H3;1H,4-6H2,2H3
InChIKeyZMLJQCKKCUGZJH-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.38
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

hex-1-yne;iodocopper
CID 135050034
1-iodoundec-1-yne
CID 22678053
1-iodoicos-1-yne
CID 138490318
hept-1-yne;nonadeca-6,8-diyne
CID 91221383
oct-1-yne
CID 19597608
CID 172706336
CID 172706336
bicyclo[2.2.0]hexa-1,3,5-triene;hex-1-yne
CID 174509817
dodec-2-yn-1-ol;undec-1-yne
CID 159187023
pentadeca-5,10-diyne
CID 15530767
5-ethylundeca-1,6-diyne
CID 173151584
5-bromopent-1-ene;hex-1-yne;undec-1-en-6-yne
CID 161104978
1-iodonona-1,3-diyne
CID 11806932

Frequently Asked Questions

What is the IUPAC name of hex-1-yne;1-iodohex-1-yne?
The IUPAC name of hex-1-yne;1-iodohex-1-yne (CID 162160797) is hex-1-yne;1-iodohex-1-yne.
What is the SMILES notation for hex-1-yne;1-iodohex-1-yne?
The canonical SMILES for hex-1-yne;1-iodohex-1-yne is C#CCCCC.CCCCC#CI.
What is the InChIKey of hex-1-yne;1-iodohex-1-yne?
The InChIKey is ZMLJQCKKCUGZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9I.C6H10/c1-2-3-4-5-6-7;1-3-5-6-4-2/h2-4H2,1H3;1H,4-6H2,2H3.
What are the key properties of hex-1-yne;1-iodohex-1-yne?
hex-1-yne;1-iodohex-1-yne has a molecular weight of 290.19 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-yne;1-iodohex-1-yne is sourced from PubChem (CID 162160797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).