5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid

C14H20O3S — CID 80730063

IUPAC5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1COC1CCCC(C)C1
InChIInChI=1S/C14H20O3S/c1-9-4-3-5-12(6-9)17-8-11-7-13(14(15)16)18-10(11)2/h7,9,12H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyXEPSWJVMQKSKMR-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.85
Rot. Bonds4

About 5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid

5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid (PubChem CID 80730063) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid
PubChem CID80730063
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1COC1CCCC(C)C1
InChIInChI=1S/C14H20O3S/c1-9-4-3-5-12(6-9)17-8-11-7-13(14(15)16)18-10(11)2/h7,9,12H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyXEPSWJVMQKSKMR-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid (CID 80730063) is 5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1COC1CCCC(C)C1.
What is the InChIKey of 5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid?
The InChIKey is XEPSWJVMQKSKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-9-4-3-5-12(6-9)17-8-11-7-13(14(15)16)18-10(11)2/h7,9,12H,3-6,8H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid?
5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80730063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).