ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate

C14H22O3S — CID 83051484

IUPACethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate
SMILESCCCC(O)(C(=O)OCC)C(C)c1ccc(C)s1
InChIInChI=1S/C14H22O3S/c1-5-9-14(16,13(15)17-6-2)11(4)12-8-7-10(3)18-12/h7-8,11,16H,5-6,9H2,1-4H3
InChIKeyUFDXTLULRZRLOY-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.25
Rot. Bonds6

About ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate

ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate (PubChem CID 83051484) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate
PubChem CID83051484
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Nameethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate
SMILESCCCC(O)(C(=O)OCC)C(C)c1ccc(C)s1
InChIInChI=1S/C14H22O3S/c1-5-9-14(16,13(15)17-6-2)11(4)12-8-7-10(3)18-12/h7-8,11,16H,5-6,9H2,1-4H3
InChIKeyUFDXTLULRZRLOY-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate?
The IUPAC name of ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate (CID 83051484) is ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate?
The canonical SMILES for ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate is CCCC(O)(C(=O)OCC)C(C)c1ccc(C)s1.
What is the InChIKey of ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate?
The InChIKey is UFDXTLULRZRLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-5-9-14(16,13(15)17-6-2)11(4)12-8-7-10(3)18-12/h7-8,11,16H,5-6,9H2,1-4H3.
What are the key properties of ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate?
ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate has a molecular weight of 270.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-[1-(5-methylthiophen-2-yl)ethyl]pentanoate is sourced from PubChem (CID 83051484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).