4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid

C13H18O3S — CID 66437133

IUPAC4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid
SMILESCC1CCC(Oc2csc(C(=O)O)c2)CC1C
InChIInChI=1S/C13H18O3S/c1-8-3-4-10(5-9(8)2)16-11-6-12(13(14)15)17-7-11/h6-10H,3-5H2,1-2H3,(H,14,15)
InChIKeyBUCKWPWHEKZODI-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.65
Rot. Bonds3

About 4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid

4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid (PubChem CID 66437133) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid
PubChem CID66437133
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid
SMILESCC1CCC(Oc2csc(C(=O)O)c2)CC1C
InChIInChI=1S/C13H18O3S/c1-8-3-4-10(5-9(8)2)16-11-6-12(13(14)15)17-7-11/h6-10H,3-5H2,1-2H3,(H,14,15)
InChIKeyBUCKWPWHEKZODI-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid?
The IUPAC name of 4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid (CID 66437133) is 4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid is CC1CCC(Oc2csc(C(=O)O)c2)CC1C.
What is the InChIKey of 4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid?
The InChIKey is BUCKWPWHEKZODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-8-3-4-10(5-9(8)2)16-11-6-12(13(14)15)17-7-11/h6-10H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid?
4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylcyclohexyl)oxythiophene-2-carboxylic acid is sourced from PubChem (CID 66437133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).