8-(diiodomethylidene)tridec-6-yne

C14H22I2 — CID 154713317

IUPAC8-(diiodomethylidene)tridec-6-yne
SMILESCCCCCC#CC(CCCCC)=C(I)I
InChIInChI=1S/C14H22I2/c1-3-5-7-8-10-12-13(14(15)16)11-9-6-4-2/h3-9,11H2,1-2H3
InChIKeyQQJUBEZEOAANFE-UHFFFAOYSA-N
MW444.14 g/mol
LogP6.23
Rot. Bonds7

About 8-(diiodomethylidene)tridec-6-yne

8-(diiodomethylidene)tridec-6-yne (PubChem CID 154713317) has the molecular formula C14H22I2 and a molecular weight of 444.14 g/mol. Its IUPAC name is 8-(diiodomethylidene)tridec-6-yne.

Molecular Properties

Compound Name8-(diiodomethylidene)tridec-6-yne
PubChem CID154713317
Molecular FormulaC14H22I2
Molecular Weight444.14 g/mol
Exact Mass443.98
IUPAC Name8-(diiodomethylidene)tridec-6-yne
SMILESCCCCCC#CC(CCCCC)=C(I)I
InChIInChI=1S/C14H22I2/c1-3-5-7-8-10-12-13(14(15)16)11-9-6-4-2/h3-9,11H2,1-2H3
InChIKeyQQJUBEZEOAANFE-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.14
LogP ≤ 56.23
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

(7Z)-7-(iodomethylidene)undec-5-yne
CID 11022592
(Z)-6-iodo-5-(2-iodoethyl)dodec-5-en-7-yne
CID 10718132
CID 101686049
CID 101686049

Frequently Asked Questions

What is the IUPAC name of 8-(diiodomethylidene)tridec-6-yne?
The IUPAC name of 8-(diiodomethylidene)tridec-6-yne (CID 154713317) is 8-(diiodomethylidene)tridec-6-yne.
What is the SMILES notation for 8-(diiodomethylidene)tridec-6-yne?
The canonical SMILES for 8-(diiodomethylidene)tridec-6-yne is CCCCCC#CC(CCCCC)=C(I)I.
What is the InChIKey of 8-(diiodomethylidene)tridec-6-yne?
The InChIKey is QQJUBEZEOAANFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22I2/c1-3-5-7-8-10-12-13(14(15)16)11-9-6-4-2/h3-9,11H2,1-2H3.
What are the key properties of 8-(diiodomethylidene)tridec-6-yne?
8-(diiodomethylidene)tridec-6-yne has a molecular weight of 444.14 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diiodomethylidene)tridec-6-yne is sourced from PubChem (CID 154713317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).