7-iodohept-1-en-6-yne

C7H9I — CID 90091460

IUPAC7-iodohept-1-en-6-yne
SMILESC=CCCCC#CI
InChIInChI=1S/C7H9I/c1-2-3-4-5-6-7-8/h2H,1,3-5H2
InChIKeyXVORGJHSPNNJPD-UHFFFAOYSA-N
MW220.05 g/mol
LogP2.74
Rot. Bonds3

About 7-iodohept-1-en-6-yne

7-iodohept-1-en-6-yne (PubChem CID 90091460) has the molecular formula C7H9I and a molecular weight of 220.05 g/mol. Its IUPAC name is 7-iodohept-1-en-6-yne.

Molecular Properties

Compound Name7-iodohept-1-en-6-yne
PubChem CID90091460
Molecular FormulaC7H9I
Molecular Weight220.05 g/mol
Exact Mass219.97
IUPAC Name7-iodohept-1-en-6-yne
SMILESC=CCCCC#CI
InChIInChI=1S/C7H9I/c1-2-3-4-5-6-7-8/h2H,1,3-5H2
InChIKeyXVORGJHSPNNJPD-UHFFFAOYSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 52.74
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 7-iodohept-1-en-6-yne?
The IUPAC name of 7-iodohept-1-en-6-yne (CID 90091460) is 7-iodohept-1-en-6-yne.
What is the SMILES notation for 7-iodohept-1-en-6-yne?
The canonical SMILES for 7-iodohept-1-en-6-yne is C=CCCCC#CI.
What is the InChIKey of 7-iodohept-1-en-6-yne?
The InChIKey is XVORGJHSPNNJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9I/c1-2-3-4-5-6-7-8/h2H,1,3-5H2.
What are the key properties of 7-iodohept-1-en-6-yne?
7-iodohept-1-en-6-yne has a molecular weight of 220.05 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodohept-1-en-6-yne is sourced from PubChem (CID 90091460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).