2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one

C13H20OS — CID 83929151

IUPAC2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one
SMILESCCCC(=O)CC(C)Cc1sccc1C
InChIInChI=1S/C13H20OS/c1-4-5-12(14)8-10(2)9-13-11(3)6-7-15-13/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyAOQVHHITVPRKHP-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.99
Rot. Bonds6

About 2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one

2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one (PubChem CID 83929151) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one.

Molecular Properties

Compound Name2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one
PubChem CID83929151
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one
SMILESCCCC(=O)CC(C)Cc1sccc1C
InChIInChI=1S/C13H20OS/c1-4-5-12(14)8-10(2)9-13-11(3)6-7-15-13/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyAOQVHHITVPRKHP-UHFFFAOYSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylthiophen-2-yl)heptan-4-one
CID 83929160
2-methyl-3-(3-methylthiophen-2-yl)-N-propylpropan-1-amine
CID 79995326
2-methyl-3-(3-methylthiophen-2-yl)propane-1-thiol
CID 83929103
2-hydroxy-3-(3-methylthiophen-2-yl)propanoic acid
CID 21313688
N-methyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 60651297
2-methyl-N-(2-methylpropyl)-3-(3-methylthiophen-2-yl)propan-1-amine
CID 79995530
3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one
CID 114968690
4-(3-methylthiophen-2-yl)butan-2-one
CID 11041114
3-(3-methylthiophen-2-yl)-2-phenylpropanoic acid
CID 79014830
1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one
CID 83940970
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115588265
4-oxo-2-(thiophene-2-carbonyl)heptanoic acid
CID 68665065

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one?
The IUPAC name of 2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one (CID 83929151) is 2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one.
What is the SMILES notation for 2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one?
The canonical SMILES for 2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one is CCCC(=O)CC(C)Cc1sccc1C.
What is the InChIKey of 2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one?
The InChIKey is AOQVHHITVPRKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-4-5-12(14)8-10(2)9-13-11(3)6-7-15-13/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one?
2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one has a molecular weight of 224.37 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one is sourced from PubChem (CID 83929151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).