2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid

C14H20O3S — CID 107432456

IUPAC2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid
SMILESCC1CC(C)(C)CCC1(O)c1sccc1C(=O)O
InChIInChI=1S/C14H20O3S/c1-9-8-13(2,3)5-6-14(9,17)11-10(12(15)16)4-7-18-11/h4,7,9,17H,5-6,8H2,1-3H3,(H,15,16)
InChIKeyHIQFOWOTROZRLL-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.48
Rot. Bonds2

About 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid

2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid (PubChem CID 107432456) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid
PubChem CID107432456
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid
SMILESCC1CC(C)(C)CCC1(O)c1sccc1C(=O)O
InChIInChI=1S/C14H20O3S/c1-9-8-13(2,3)5-6-14(9,17)11-10(12(15)16)4-7-18-11/h4,7,9,17H,5-6,8H2,1-3H3,(H,15,16)
InChIKeyHIQFOWOTROZRLL-UHFFFAOYSA-N
XLogP3.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid (CID 107432456) is 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid is CC1CC(C)(C)CCC1(O)c1sccc1C(=O)O.
What is the InChIKey of 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid?
The InChIKey is HIQFOWOTROZRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-9-8-13(2,3)5-6-14(9,17)11-10(12(15)16)4-7-18-11/h4,7,9,17H,5-6,8H2,1-3H3,(H,15,16).
What are the key properties of 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid?
2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 107432456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).