1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene

C13H15IO — CID 130478553

IUPAC1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene
SMILESCC(C)(C)C#CCOc1ccc(I)cc1
InChIInChI=1S/C13H15IO/c1-13(2,3)9-4-10-15-12-7-5-11(14)6-8-12/h5-8H,10H2,1-3H3
InChIKeyXJKBFZWOQLKDHU-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.72
Rot. Bonds2

About 1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene

1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene (PubChem CID 130478553) has the molecular formula C13H15IO and a molecular weight of 314.17 g/mol. Its IUPAC name is 1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene.

Molecular Properties

Compound Name1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene
PubChem CID130478553
Molecular FormulaC13H15IO
Molecular Weight314.17 g/mol
Exact Mass314.02
IUPAC Name1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene
SMILESCC(C)(C)C#CCOc1ccc(I)cc1
InChIInChI=1S/C13H15IO/c1-13(2,3)9-4-10-15-12-7-5-11(14)6-8-12/h5-8H,10H2,1-3H3
InChIKeyXJKBFZWOQLKDHU-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(4,4-dimethylpent-2-ynoxy)benzoate
CID 114189747
4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid
CID 114189750
2-chloro-5-(4,4-dimethylpent-2-ynoxy)benzoic acid
CID 114189749
methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate
CID 59323961
1-(4-iodophenoxy)-3,3-dimethylbutan-2-one
CID 60626826
1-(4-iodobut-2-ynoxy)-4-methylbenzene
CID 19849495
3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
CID 79622093
1,4-bis(3-bromoprop-2-ynoxy)benzene
CID 14207055
1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone
CID 114189947
tert-butyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium
CID 2194762
1-(4,4-dimethylpent-2-ynyl)-4-methoxybenzene
CID 86076058
1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene
CID 157373203

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene?
The IUPAC name of 1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene (CID 130478553) is 1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene.
What is the SMILES notation for 1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene?
The canonical SMILES for 1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene is CC(C)(C)C#CCOc1ccc(I)cc1.
What is the InChIKey of 1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene?
The InChIKey is XJKBFZWOQLKDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO/c1-13(2,3)9-4-10-15-12-7-5-11(14)6-8-12/h5-8H,10H2,1-3H3.
What are the key properties of 1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene?
1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene has a molecular weight of 314.17 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpent-2-ynoxy)-4-iodobenzene is sourced from PubChem (CID 130478553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).