1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate

C13H14O4 — CID 101441371

IUPAC1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate
SMILESC#CC(OC(C)=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C13H14O4/c1-5-13(17-9(2)14)10-6-11(15-3)8-12(7-10)16-4/h1,6-8,13H,2-4H3
InChIKeyKOAXCNJXEZFYOE-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.94
Rot. Bonds4

About 1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate

1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate (PubChem CID 101441371) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate
PubChem CID101441371
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate
SMILESC#CC(OC(C)=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C13H14O4/c1-5-13(17-9(2)14)10-6-11(15-3)8-12(7-10)16-4/h1,6-8,13H,2-4H3
InChIKeyKOAXCNJXEZFYOE-UHFFFAOYSA-N
XLogP1.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate 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

[(1R)-1-(4-fluorophenyl)prop-2-ynyl] acetate
CID 101256864
[1-(3,5-dimethoxyphenyl)-2-methylpropyl] acetate;2,3-dimethylpentane
CID 153401030
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
1,3,5-trimethoxybenzene;urea
CID 174919725
methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate
CID 121013498
methyl (2R)-2-chloro-2-(3,5-dimethoxyphenyl)acetate
CID 94376627
1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one
CID 119085445
ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate
CID 101354731
1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate
CID 102441448
[cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate
CID 21115294
[(2S)-1,1-bis(3,5-dimethoxyphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463942
1-(3,5-dimethoxyphenyl)ethanone;ethane
CID 142226820

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate?
The IUPAC name of 1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate (CID 101441371) is 1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate is C#CC(OC(C)=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate?
The InChIKey is KOAXCNJXEZFYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-5-13(17-9(2)14)10-6-11(15-3)8-12(7-10)16-4/h1,6-8,13H,2-4H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate?
1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate has a molecular weight of 234.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)prop-2-ynyl acetate is sourced from PubChem (CID 101441371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).