methyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate

C14H22O2S — CID 21460011

IUPACmethyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate
SMILESCOC(=O)CC(C)(C)CCc1cc(C)sc1C
InChIInChI=1S/C14H22O2S/c1-10-8-12(11(2)17-10)6-7-14(3,4)9-13(15)16-5/h8H,6-7,9H2,1-5H3
InChIKeyFQOXPPLKUBOOBI-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.89
Rot. Bonds5

About methyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate

methyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate (PubChem CID 21460011) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is methyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate
PubChem CID21460011
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Namemethyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate
SMILESCOC(=O)CC(C)(C)CCc1cc(C)sc1C
InChIInChI=1S/C14H22O2S/c1-10-8-12(11(2)17-10)6-7-14(3,4)9-13(15)16-5/h8H,6-7,9H2,1-5H3
InChIKeyFQOXPPLKUBOOBI-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate?
The IUPAC name of methyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate (CID 21460011) is methyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate.
What is the SMILES notation for methyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate?
The canonical SMILES for methyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate is COC(=O)CC(C)(C)CCc1cc(C)sc1C.
What is the InChIKey of methyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate?
The InChIKey is FQOXPPLKUBOOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-10-8-12(11(2)17-10)6-7-14(3,4)9-13(15)16-5/h8H,6-7,9H2,1-5H3.
What are the key properties of methyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate?
methyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate has a molecular weight of 254.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,5-dimethylthiophen-3-yl)-3,3-dimethylpentanoate is sourced from PubChem (CID 21460011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).