dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate

C16H22O4S — CID 90948749

IUPACdimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate
SMILESCOC(=O)c1scc(CCC2CCCCC2)c1C(=O)OC
InChIInChI=1S/C16H22O4S/c1-19-15(17)13-12(10-21-14(13)16(18)20-2)9-8-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3
InChIKeyDHCQFQPTHHHXOO-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.83
Rot. Bonds5

About dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate

dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate (PubChem CID 90948749) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate
PubChem CID90948749
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Namedimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate
SMILESCOC(=O)c1scc(CCC2CCCCC2)c1C(=O)OC
InChIInChI=1S/C16H22O4S/c1-19-15(17)13-12(10-21-14(13)16(18)20-2)9-8-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3
InChIKeyDHCQFQPTHHHXOO-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate (CID 90948749) is dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate is COC(=O)c1scc(CCC2CCCCC2)c1C(=O)OC.
What is the InChIKey of dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate?
The InChIKey is DHCQFQPTHHHXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-19-15(17)13-12(10-21-14(13)16(18)20-2)9-8-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3.
What are the key properties of dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate?
dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate has a molecular weight of 310.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate is sourced from PubChem (CID 90948749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).