[1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate

C16H20O3 — CID 78133593

IUPAC[1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate
SMILESCOc1ccc(C(C#CC(C)(C)C)OC(C)=O)cc1
InChIInChI=1S/C16H20O3/c1-12(17)19-15(10-11-16(2,3)4)13-6-8-14(18-5)9-7-13/h6-9,15H,1-5H3
InChIKeyLAKCYWXFLCGIGK-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.35
Rot. Bonds3

About [1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate

[1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate (PubChem CID 78133593) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate
PubChem CID78133593
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name[1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate
SMILESCOc1ccc(C(C#CC(C)(C)C)OC(C)=O)cc1
InChIInChI=1S/C16H20O3/c1-12(17)19-15(10-11-16(2,3)4)13-6-8-14(18-5)9-7-13/h6-9,15H,1-5H3
InChIKeyLAKCYWXFLCGIGK-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 168763649
CID 168763649
1-[4-(4-methoxyphenyl)phenyl]ethyl acetate
CID 14297718
[(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate
CID 129391786
[2-iodo-1-(4-methoxyphenyl)propyl] acetate
CID 10947606
[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate
CID 134966639
[(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate
CID 15881805
1-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999
[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
CID 10955082
1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate
CID 101441371
(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one
CID 86318456
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
[4-(4-methoxyanilino)-3,3-dimethyl-4-oxobutan-2-yl] acetate
CID 10378873

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate?
The IUPAC name of [1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate (CID 78133593) is [1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate.
What is the SMILES notation for [1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate?
The canonical SMILES for [1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate is COc1ccc(C(C#CC(C)(C)C)OC(C)=O)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate?
The InChIKey is LAKCYWXFLCGIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-12(17)19-15(10-11-16(2,3)4)13-6-8-14(18-5)9-7-13/h6-9,15H,1-5H3.
What are the key properties of [1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate?
[1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate has a molecular weight of 260.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate is sourced from PubChem (CID 78133593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).