6-iodohex-5-ynoxymethylbenzene

C13H15IO — CID 132537074

IUPAC6-iodohex-5-ynoxymethylbenzene
SMILESIC#CCCCCOCc1ccccc1
InChIInChI=1S/C13H15IO/c14-10-6-1-2-7-11-15-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,7,11-12H2
InChIKeyPIONRLRCAZQSHL-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.77
Rot. Bonds6

About 6-iodohex-5-ynoxymethylbenzene

6-iodohex-5-ynoxymethylbenzene (PubChem CID 132537074) has the molecular formula C13H15IO and a molecular weight of 314.17 g/mol. Its IUPAC name is 6-iodohex-5-ynoxymethylbenzene.

Molecular Properties

Compound Name6-iodohex-5-ynoxymethylbenzene
PubChem CID132537074
Molecular FormulaC13H15IO
Molecular Weight314.17 g/mol
Exact Mass314.02
IUPAC Name6-iodohex-5-ynoxymethylbenzene
SMILESIC#CCCCCOCc1ccccc1
InChIInChI=1S/C13H15IO/c14-10-6-1-2-7-11-15-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,7,11-12H2
InChIKeyPIONRLRCAZQSHL-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

icos-13-ynoxymethylbenzene
CID 134976299
hexadec-11-ynoxymethylbenzene
CID 134976298
tridec-12-ynoxymethylbenzene
CID 87241604
10-phenylmethoxydec-4-ynal
CID 10988968
oct-4-ynoxymethylbenzene
CID 11063850
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
4-phenylmethoxybutoxy thiohypoiodite
CID 142364992
ethyl 8-phenylmethoxyoct-2-ynoate
CID 71423797
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256
undec-10-ynoxymethoxymethylbenzene
CID 156529711

Frequently Asked Questions

What is the IUPAC name of 6-iodohex-5-ynoxymethylbenzene?
The IUPAC name of 6-iodohex-5-ynoxymethylbenzene (CID 132537074) is 6-iodohex-5-ynoxymethylbenzene.
What is the SMILES notation for 6-iodohex-5-ynoxymethylbenzene?
The canonical SMILES for 6-iodohex-5-ynoxymethylbenzene is IC#CCCCCOCc1ccccc1.
What is the InChIKey of 6-iodohex-5-ynoxymethylbenzene?
The InChIKey is PIONRLRCAZQSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO/c14-10-6-1-2-7-11-15-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,7,11-12H2.
What are the key properties of 6-iodohex-5-ynoxymethylbenzene?
6-iodohex-5-ynoxymethylbenzene has a molecular weight of 314.17 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodohex-5-ynoxymethylbenzene is sourced from PubChem (CID 132537074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).