1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone

C16H20O2 — CID 114189947

IUPAC1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C)cc1OCC#CC(C)(C)C
InChIInChI=1S/C16H20O2/c1-12-7-8-14(13(2)17)15(11-12)18-10-6-9-16(3,4)5/h7-8,11H,10H2,1-5H3
InChIKeySHYKYPZYMJCRTK-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.63
Rot. Bonds3

About 1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone

1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone (PubChem CID 114189947) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone
PubChem CID114189947
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C)cc1OCC#CC(C)(C)C
InChIInChI=1S/C16H20O2/c1-12-7-8-14(13(2)17)15(11-12)18-10-6-9-16(3,4)5/h7-8,11H,10H2,1-5H3
InChIKeySHYKYPZYMJCRTK-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone
CID 118066869
1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687479
4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid
CID 114189750
[2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine
CID 114189772
1-[2-(2-hydroxypropoxy)-4-methylphenyl]ethanone
CID 63651270
1-(2-hexoxy-4-methylphenyl)ethanone
CID 60778715
2-(2-acetyl-5-methylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 60701199
1-[2-(cyclopentylmethoxy)-4-methylphenyl]ethanone
CID 63650104
1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone
CID 60701241
2-chloro-5-(4,4-dimethylpent-2-ynoxy)benzoic acid
CID 114189749
4-[(2-acetyl-5-methylphenoxy)methyl]pyridine-2-carbonitrile
CID 63883310
1-[4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]ethanone
CID 55151683

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone?
The IUPAC name of 1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone (CID 114189947) is 1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone?
The canonical SMILES for 1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone is CC(=O)c1ccc(C)cc1OCC#CC(C)(C)C.
What is the InChIKey of 1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone?
The InChIKey is SHYKYPZYMJCRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-12-7-8-14(13(2)17)15(11-12)18-10-6-9-16(3,4)5/h7-8,11H,10H2,1-5H3.
What are the key properties of 1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone?
1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone has a molecular weight of 244.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone is sourced from PubChem (CID 114189947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).