methyl 6-(5-acetylthiophen-2-yl)hexanoate

C13H18O3S — CID 2173303

IUPACmethyl 6-(5-acetylthiophen-2-yl)hexanoate
SMILESCOC(=O)CCCCCc1ccc(C(C)=O)s1
InChIInChI=1S/C13H18O3S/c1-10(14)12-9-8-11(17-12)6-4-3-5-7-13(15)16-2/h8-9H,3-7H2,1-2H3
InChIKeyBOLWUUQIBROZDD-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.23
Rot. Bonds7

About methyl 6-(5-acetylthiophen-2-yl)hexanoate

methyl 6-(5-acetylthiophen-2-yl)hexanoate (PubChem CID 2173303) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 6-(5-acetylthiophen-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(5-acetylthiophen-2-yl)hexanoate
PubChem CID2173303
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Namemethyl 6-(5-acetylthiophen-2-yl)hexanoate
SMILESCOC(=O)CCCCCc1ccc(C(C)=O)s1
InChIInChI=1S/C13H18O3S/c1-10(14)12-9-8-11(17-12)6-4-3-5-7-13(15)16-2/h8-9H,3-7H2,1-2H3
InChIKeyBOLWUUQIBROZDD-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(5-acetylthiophen-2-yl)hexanoate?
The IUPAC name of methyl 6-(5-acetylthiophen-2-yl)hexanoate (CID 2173303) is methyl 6-(5-acetylthiophen-2-yl)hexanoate.
What is the SMILES notation for methyl 6-(5-acetylthiophen-2-yl)hexanoate?
The canonical SMILES for methyl 6-(5-acetylthiophen-2-yl)hexanoate is COC(=O)CCCCCc1ccc(C(C)=O)s1.
What is the InChIKey of methyl 6-(5-acetylthiophen-2-yl)hexanoate?
The InChIKey is BOLWUUQIBROZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10(14)12-9-8-11(17-12)6-4-3-5-7-13(15)16-2/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 6-(5-acetylthiophen-2-yl)hexanoate?
methyl 6-(5-acetylthiophen-2-yl)hexanoate has a molecular weight of 254.35 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-acetylthiophen-2-yl)hexanoate is sourced from PubChem (CID 2173303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).