1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone

C14H16O2 — CID 118066869

IUPAC1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone
SMILESC#CC(C)(C)Oc1cc(C)ccc1C(C)=O
InChIInChI=1S/C14H16O2/c1-6-14(4,5)16-13-9-10(2)7-8-12(13)11(3)15/h1,7-9H,2-5H3
InChIKeyQCAGLDNYLYAEDH-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.99
Rot. Bonds3

About 1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone

1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone (PubChem CID 118066869) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone
PubChem CID118066869
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone
SMILESC#CC(C)(C)Oc1cc(C)ccc1C(C)=O
InChIInChI=1S/C14H16O2/c1-6-14(4,5)16-13-9-10(2)7-8-12(13)11(3)15/h1,7-9H,2-5H3
InChIKeyQCAGLDNYLYAEDH-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.99
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-[2-(4,4-dimethylpent-2-ynoxy)-4-methylphenyl]ethanone
CID 114189947
1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687479
1-[2-(2-hydroxypropoxy)-4-methylphenyl]ethanone
CID 63651270
2-methyl-2-(5-methyl-2-prop-1-en-2-ylphenoxy)propanoic acid
CID 71361745
1-(2-hexoxy-4-methylphenyl)ethanone
CID 60778715
1-(2-but-3-ynoxy-5-methylphenyl)ethanone
CID 43504869
1-[4-methyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanone
CID 55244767
1-[2-(cyclopentylmethoxy)-4-methylphenyl]ethanone
CID 63650104
2-(2-acetyl-5-methylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 60701199
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
1-[4-methyl-2-[(6-methyl-2-pyridinyl)methoxy]phenyl]ethanone
CID 79267704

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone?
The IUPAC name of 1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone (CID 118066869) is 1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone?
The canonical SMILES for 1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone is C#CC(C)(C)Oc1cc(C)ccc1C(C)=O.
What is the InChIKey of 1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone?
The InChIKey is QCAGLDNYLYAEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-6-14(4,5)16-13-9-10(2)7-8-12(13)11(3)15/h1,7-9H,2-5H3.
What are the key properties of 1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone?
1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone has a molecular weight of 216.28 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(2-methylbut-3-yn-2-yloxy)phenyl]ethanone is sourced from PubChem (CID 118066869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).