8-iodooct-4-ynylbenzene

C14H17I — CID 139920502

IUPAC8-iodooct-4-ynylbenzene
SMILESICCCC#CCCCc1ccccc1
InChIInChI=1S/C14H17I/c15-13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,3-4,6,9-10,13H2
InChIKeyWXXKFSKZUGKHOZ-UHFFFAOYSA-N
MW312.19 g/mol
LogP4.23
Rot. Bonds5

About 8-iodooct-4-ynylbenzene

8-iodooct-4-ynylbenzene (PubChem CID 139920502) has the molecular formula C14H17I and a molecular weight of 312.19 g/mol. Its IUPAC name is 8-iodooct-4-ynylbenzene.

Molecular Properties

Compound Name8-iodooct-4-ynylbenzene
PubChem CID139920502
Molecular FormulaC14H17I
Molecular Weight312.19 g/mol
Exact Mass312.04
IUPAC Name8-iodooct-4-ynylbenzene
SMILESICCCC#CCCCc1ccccc1
InChIInChI=1S/C14H17I/c15-13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,3-4,6,9-10,13H2
InChIKeyWXXKFSKZUGKHOZ-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

7-iodoheptylbenzene
CID 14529673
6,6-dichlorohex-4-ynylbenzene
CID 164665221
2-iodoethylbenzene;zinc
CID 70126598
4-phenylbutylbenzene
CID 141301927
5-phenylpent-2-yn-1-amine
CID 53412251
hafnium;4-phenylbutylbenzene
CID 175889972
1,4-bis(3-iodopropyl)benzene
CID 71377455
1,4-bis(3-phenylpropyl)benzene
CID 59467322
methane;4-phenylbutylbenzene
CID 173386802
CID 159131095
CID 159131095
(3S)-2-methyl-8-phenyloct-4-yn-3-ol
CID 11991329
tetradeca-6,9,12-triynylbenzene
CID 54262000

Frequently Asked Questions

What is the IUPAC name of 8-iodooct-4-ynylbenzene?
The IUPAC name of 8-iodooct-4-ynylbenzene (CID 139920502) is 8-iodooct-4-ynylbenzene.
What is the SMILES notation for 8-iodooct-4-ynylbenzene?
The canonical SMILES for 8-iodooct-4-ynylbenzene is ICCCC#CCCCc1ccccc1.
What is the InChIKey of 8-iodooct-4-ynylbenzene?
The InChIKey is WXXKFSKZUGKHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17I/c15-13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,3-4,6,9-10,13H2.
What are the key properties of 8-iodooct-4-ynylbenzene?
8-iodooct-4-ynylbenzene has a molecular weight of 312.19 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodooct-4-ynylbenzene is sourced from PubChem (CID 139920502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).