methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate

C12H18O2S — CID 14256071

IUPACmethyl 3,3-dimethyl-5-thiophen-2-ylpentanoate
SMILESCOC(=O)CC(C)(C)CCc1cccs1
InChIInChI=1S/C12H18O2S/c1-12(2,9-11(13)14-3)7-6-10-5-4-8-15-10/h4-5,8H,6-7,9H2,1-3H3
InChIKeyLCMUDKLRVZJYNP-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.27
Rot. Bonds5

About methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate

methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate (PubChem CID 14256071) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-5-thiophen-2-ylpentanoate
PubChem CID14256071
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Namemethyl 3,3-dimethyl-5-thiophen-2-ylpentanoate
SMILESCOC(=O)CC(C)(C)CCc1cccs1
InChIInChI=1S/C12H18O2S/c1-12(2,9-11(13)14-3)7-6-10-5-4-8-15-10/h4-5,8H,6-7,9H2,1-3H3
InChIKeyLCMUDKLRVZJYNP-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-morpholin-4-yl-5-thiophen-2-ylpentan-1-one
CID 131720366
N-ethyl-2,2-dimethyl-4-thiophen-2-ylbutan-1-amine
CID 63774462
2-(3,3-dimethylheptyl)thiophene
CID 57210788
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561
methyl 2,2-dimethyl-3-(2-thiophen-2-ylethylamino)propanoate
CID 79629616
methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate
CID 110733429
tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate
CID 115141760
8-amino-6,6-dimethyl-1-thiophen-2-yloctan-3-one
CID 116574838
2,2-dimethyl-5-thiophen-2-ylpentanoic acid
CID 10846225
thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985
2-thiophen-2-ylethyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66000795
4-amino-3,3-dimethyl-N-(2-thiophen-2-ylethyl)butanamide
CID 115157405

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate?
The IUPAC name of methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate (CID 14256071) is methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate.
What is the SMILES notation for methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate?
The canonical SMILES for methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate is COC(=O)CC(C)(C)CCc1cccs1.
What is the InChIKey of methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate?
The InChIKey is LCMUDKLRVZJYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-12(2,9-11(13)14-3)7-6-10-5-4-8-15-10/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate?
methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate has a molecular weight of 226.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate is sourced from PubChem (CID 14256071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).