4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid

C14H26O4S — CID 81021131

IUPAC4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(CCCS(=O)(=O)CC)C1
InChIInChI=1S/C14H26O4S/c1-3-11-7-8-13(14(15)16)12(10-11)6-5-9-19(17,18)4-2/h11-13H,3-10H2,1-2H3,(H,15,16)
InChIKeyHRGXPMYUKKEEQH-UHFFFAOYSA-N
MW290.42 g/mol
LogP2.73
Rot. Bonds7

About 4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid

4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid (PubChem CID 81021131) has the molecular formula C14H26O4S and a molecular weight of 290.42 g/mol. Its IUPAC name is 4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid
PubChem CID81021131
Molecular FormulaC14H26O4S
Molecular Weight290.42 g/mol
Exact Mass290.16
IUPAC Name4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(CCCS(=O)(=O)CC)C1
InChIInChI=1S/C14H26O4S/c1-3-11-7-8-13(14(15)16)12(10-11)6-5-9-19(17,18)4-2/h11-13H,3-10H2,1-2H3,(H,15,16)
InChIKeyHRGXPMYUKKEEQH-UHFFFAOYSA-N
XLogP2.73
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 81021047
2-(3-ethylsulfonylpropyl)-4-propylcyclohexan-1-amine
CID 65097775
4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid
CID 81021215
1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane
CID 63195682
4-tert-butyl-2-(3-methylsulfonylpropyl)cyclohexane-1-carboxylic acid
CID 81020996
2-but-3-enyl-4-propylcyclohexane-1-carboxylic acid
CID 81020893
N-[[4-ethyl-2-(2-ethylsulfonylethyl)cyclohexyl]methyl]ethanamine
CID 106735597
3-(3-ethylsulfonylpropyl)-4-methylpiperidine
CID 106779394
2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 114935138
2-(2-methylpropyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020731
2-(3-ethoxypropyl)cyclobutane-1-carboxylic acid
CID 81009121
(1R,2S,4R)-4-(aminomethyl)-2-(2-hydroxyethyl)cyclohexane-1-carboxylic acid
CID 90873349

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid (CID 81021131) is 4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(CCCS(=O)(=O)CC)C1.
What is the InChIKey of 4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid?
The InChIKey is HRGXPMYUKKEEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c1-3-11-7-8-13(14(15)16)12(10-11)6-5-9-19(17,18)4-2/h11-13H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid?
4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid has a molecular weight of 290.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).