ethyl 3-methyl-5-thiophen-2-ylpentanoate

C12H18O2S — CID 10656877

IUPACethyl 3-methyl-5-thiophen-2-ylpentanoate
SMILESCCOC(=O)CC(C)CCc1cccs1
InChIInChI=1S/C12H18O2S/c1-3-14-12(13)9-10(2)6-7-11-5-4-8-15-11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyGZPPNCXOWZHOMU-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.27
Rot. Bonds6

About ethyl 3-methyl-5-thiophen-2-ylpentanoate

ethyl 3-methyl-5-thiophen-2-ylpentanoate (PubChem CID 10656877) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is ethyl 3-methyl-5-thiophen-2-ylpentanoate.

Molecular Properties

Compound Nameethyl 3-methyl-5-thiophen-2-ylpentanoate
PubChem CID10656877
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Nameethyl 3-methyl-5-thiophen-2-ylpentanoate
SMILESCCOC(=O)CC(C)CCc1cccs1
InChIInChI=1S/C12H18O2S/c1-3-14-12(13)9-10(2)6-7-11-5-4-8-15-11/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyGZPPNCXOWZHOMU-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-thiophen-2-ylpentanoate?
The IUPAC name of ethyl 3-methyl-5-thiophen-2-ylpentanoate (CID 10656877) is ethyl 3-methyl-5-thiophen-2-ylpentanoate.
What is the SMILES notation for ethyl 3-methyl-5-thiophen-2-ylpentanoate?
The canonical SMILES for ethyl 3-methyl-5-thiophen-2-ylpentanoate is CCOC(=O)CC(C)CCc1cccs1.
What is the InChIKey of ethyl 3-methyl-5-thiophen-2-ylpentanoate?
The InChIKey is GZPPNCXOWZHOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-3-14-12(13)9-10(2)6-7-11-5-4-8-15-11/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-thiophen-2-ylpentanoate?
ethyl 3-methyl-5-thiophen-2-ylpentanoate has a molecular weight of 226.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-thiophen-2-ylpentanoate is sourced from PubChem (CID 10656877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).