3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one

C11H12O3 — CID 14948663

IUPAC3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one
SMILESCOc1c(C(C)=O)cc(C)ccc1=O
InChIInChI=1S/C11H12O3/c1-7-4-5-10(13)11(14-3)9(6-7)8(2)12/h4-6H,1-3H3
InChIKeyDOJIVBDQHGMEFT-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.57
Rot. Bonds2

About 3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one

3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 14948663) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one
PubChem CID14948663
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one
SMILESCOc1c(C(C)=O)cc(C)ccc1=O
InChIInChI=1S/C11H12O3/c1-7-4-5-10(13)11(14-3)9(6-7)8(2)12/h4-6H,1-3H3
InChIKeyDOJIVBDQHGMEFT-UHFFFAOYSA-N
XLogP1.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethoxy-5-methylphenyl)ethanone;ethane
CID 144776470
1-[5-methyl-2-(trideuteriomethoxy)phenyl]ethanone
CID 162369564
1-(5-chloro-2-methoxy-3,4-dimethylphenyl)ethanone
CID 83885925
1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone
CID 158699125
2-acetyl-4-methylbenzamide
CID 163253724
3-chloro-2-methoxy-5-methylbenzoyl chloride
CID 50882225
3-cyano-2-methoxy-5-methylbenzoyl chloride
CID 171026795
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
1-(4-chloro-2,3-dimethoxyphenyl)ethanone
CID 84680566
2-(4-methoxy-3,5-dimethylphenyl)-5-methylbenzoic acid
CID 83068338
1-(4-chloro-5-methoxy-1-benzofuran-6-yl)ethanone
CID 83891911
(2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate
CID 13190826

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one (CID 14948663) is 3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one is COc1c(C(C)=O)cc(C)ccc1=O.
What is the InChIKey of 3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is DOJIVBDQHGMEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-4-5-10(13)11(14-3)9(6-7)8(2)12/h4-6H,1-3H3.
What are the key properties of 3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one?
3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 192.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methoxy-5-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 14948663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).