ethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate

C15H24O2S — CID 21459999

IUPACethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate
SMILESCCOC(=O)CC(C)(C)CCc1cc(C)c(C)s1
InChIInChI=1S/C15H24O2S/c1-6-17-14(16)10-15(4,5)8-7-13-9-11(2)12(3)18-13/h9H,6-8,10H2,1-5H3
InChIKeyAVMLVAYDCYWSDK-UHFFFAOYSA-N
MW268.42 g/mol
LogP4.28
Rot. Bonds6

About ethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate

ethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate (PubChem CID 21459999) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is ethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate
PubChem CID21459999
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Nameethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate
SMILESCCOC(=O)CC(C)(C)CCc1cc(C)c(C)s1
InChIInChI=1S/C15H24O2S/c1-6-17-14(16)10-15(4,5)8-7-13-9-11(2)12(3)18-13/h9H,6-8,10H2,1-5H3
InChIKeyAVMLVAYDCYWSDK-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate?
The IUPAC name of ethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate (CID 21459999) is ethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate.
What is the SMILES notation for ethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate?
The canonical SMILES for ethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate is CCOC(=O)CC(C)(C)CCc1cc(C)c(C)s1.
What is the InChIKey of ethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate?
The InChIKey is AVMLVAYDCYWSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-6-17-14(16)10-15(4,5)8-7-13-9-11(2)12(3)18-13/h9H,6-8,10H2,1-5H3.
What are the key properties of ethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate?
ethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate has a molecular weight of 268.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,5-dimethylthiophen-2-yl)-3,3-dimethylpentanoate is sourced from PubChem (CID 21459999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).