4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid

C15H28O4S — CID 81020996

IUPAC4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(CCCS(C)(=O)=O)C1
InChIInChI=1S/C15H28O4S/c1-15(2,3)12-7-8-13(14(16)17)11(10-12)6-5-9-20(4,18)19/h11-13H,5-10H2,1-4H3,(H,16,17)
InChIKeyQSVQROXHRIDDFJ-UHFFFAOYSA-N
MW304.45 g/mol
LogP2.97
Rot. Bonds5

About 4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid

4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid (PubChem CID 81020996) has the molecular formula C15H28O4S and a molecular weight of 304.45 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid
PubChem CID81020996
Molecular FormulaC15H28O4S
Molecular Weight304.45 g/mol
Exact Mass304.17
IUPAC Name4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(CCCS(C)(=O)=O)C1
InChIInChI=1S/C15H28O4S/c1-15(2,3)12-7-8-13(14(16)17)11(10-12)6-5-9-20(4,18)19/h11-13H,5-10H2,1-4H3,(H,16,17)
InChIKeyQSVQROXHRIDDFJ-UHFFFAOYSA-N
XLogP2.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-2-pent-4-enylcyclohexane-1-carboxylic acid
CID 81021329
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid
CID 81021131
2-(2-bicyclo[2.2.1]heptanylmethyl)-4-tert-butylcyclohexane-1-carboxylic acid
CID 81013755
4-tert-butyl-N-ethyl-2-(3-ethylsulfonylpropyl)cyclohexan-1-amine
CID 65097873
4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid
CID 63068566
4-tert-butyl-2-(cyclopentylmethylsulfanyl)cyclohexane-1-carboxylic acid
CID 63529989
2-[[(4-tert-butylcyclohexyl)methylamino]methyl]cyclopentane-1-carboxylic acid
CID 104576051
2-(3,3-dimethylbutyl)cyclobutane-1-carboxylic acid
CID 81009340
4-tert-butyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 82881615
2-(3-methylsulfonylpropyl)cycloheptan-1-ol
CID 63196152
1-bromo-2-butyl-4-tert-butylcyclohexane
CID 63472618

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid (CID 81020996) is 4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(C(=O)O)C(CCCS(C)(=O)=O)C1.
What is the InChIKey of 4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid?
The InChIKey is QSVQROXHRIDDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4S/c1-15(2,3)12-7-8-13(14(16)17)11(10-12)6-5-9-20(4,18)19/h11-13H,5-10H2,1-4H3,(H,16,17).
What are the key properties of 4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid has a molecular weight of 304.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).