1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one

C12H12O4 — CID 119085445

IUPAC1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C12H12O4/c1-5-9(13)12-10(15-3)6-8(14-2)7-11(12)16-4/h1,6-7H,2-4H3
InChIKeyONZFSVKGAQLPAI-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.53
Rot. Bonds4

About 1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one

1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one (PubChem CID 119085445) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one
PubChem CID119085445
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C12H12O4/c1-5-9(13)12-10(15-3)6-8(14-2)7-11(12)16-4/h1,6-7H,2-4H3
InChIKeyONZFSVKGAQLPAI-UHFFFAOYSA-N
XLogP1.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4,6-dimethoxyphenyl)prop-2-yn-1-one
CID 142747648
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
2-oxo-2-(2,4,6-trimethoxyphenyl)acetaldehyde
CID 7578619
2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 86045322
3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 98033306
2-piperidin-1-yl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191529
3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 116915625
1-(2,4-dimethoxy-6-sulfanylphenyl)ethanone
CID 86747405
2,4,6-trimethoxy-N-methyl-N-oxidobenzamide
CID 163503558
1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile
CID 116920867
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 10955251
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one (CID 119085445) is 1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one is C#CC(=O)c1c(OC)cc(OC)cc1OC.
What is the InChIKey of 1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one?
The InChIKey is ONZFSVKGAQLPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-5-9(13)12-10(15-3)6-8(14-2)7-11(12)16-4/h1,6-7H,2-4H3.
What are the key properties of 1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one?
1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one has a molecular weight of 220.22 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 119085445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).