4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one

C12H18O2S — CID 103024423

IUPAC4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one
SMILESCOC(C)(C)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C12H18O2S/c1-9-5-6-11(15-9)10(13)7-8-12(2,3)14-4/h5-6H,7-8H2,1-4H3
InChIKeyQRQKQIQIHNENNZ-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.44
Rot. Bonds5

About 4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one

4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one (PubChem CID 103024423) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one.

Molecular Properties

Compound Name4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one
PubChem CID103024423
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one
SMILESCOC(C)(C)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C12H18O2S/c1-9-5-6-11(15-9)10(13)7-8-12(2,3)14-4/h5-6H,7-8H2,1-4H3
InChIKeyQRQKQIQIHNENNZ-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024754
4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
CID 11819730
1-(4,5-dibromothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024578
5-(5-methylthiophen-2-yl)-5-oxopentanoic acid
CID 2760078
6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
CID 43446803
(4S)-4,5-dihydroxy-1-(5-methylthiophen-2-yl)pentan-1-one
CID 149121842
3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one
CID 115480651
4-amino-1-(5-methylthiophen-2-yl)pentan-1-one
CID 116571604
3-(2,2-difluoroethoxy)-1-(5-methylthiophen-2-yl)propan-1-one
CID 103147023
4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one
CID 114974581
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 55906191
methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate
CID 86977893

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one?
The IUPAC name of 4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one (CID 103024423) is 4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one.
What is the SMILES notation for 4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one?
The canonical SMILES for 4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one is COC(C)(C)CCC(=O)c1ccc(C)s1.
What is the InChIKey of 4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one?
The InChIKey is QRQKQIQIHNENNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-9-5-6-11(15-9)10(13)7-8-12(2,3)14-4/h5-6H,7-8H2,1-4H3.
What are the key properties of 4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one?
4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one has a molecular weight of 226.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one is sourced from PubChem (CID 103024423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).