ethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate

C14H20O2S — CID 164674277

IUPACethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate
SMILESC=C(CCCC(=O)OCC)c1cc(C)sc1C
InChIInChI=1S/C14H20O2S/c1-5-16-14(15)8-6-7-10(2)13-9-11(3)17-12(13)4/h9H,2,5-8H2,1,3-4H3
InChIKeyBNTSBXFWWVJHDR-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.11
Rot. Bonds6

About ethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate

ethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate (PubChem CID 164674277) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is ethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate.

Molecular Properties

Compound Nameethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate
PubChem CID164674277
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Nameethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate
SMILESC=C(CCCC(=O)OCC)c1cc(C)sc1C
InChIInChI=1S/C14H20O2S/c1-5-16-14(15)8-6-7-10(2)13-9-11(3)17-12(13)4/h9H,2,5-8H2,1,3-4H3
InChIKeyBNTSBXFWWVJHDR-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate?
The IUPAC name of ethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate (CID 164674277) is ethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate.
What is the SMILES notation for ethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate?
The canonical SMILES for ethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate is C=C(CCCC(=O)OCC)c1cc(C)sc1C.
What is the InChIKey of ethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate?
The InChIKey is BNTSBXFWWVJHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-5-16-14(15)8-6-7-10(2)13-9-11(3)17-12(13)4/h9H,2,5-8H2,1,3-4H3.
What are the key properties of ethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate?
ethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate has a molecular weight of 252.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,5-dimethylthiophen-3-yl)hex-5-enoate is sourced from PubChem (CID 164674277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).