2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid

C13H21NO3 — CID 79128430

IUPAC2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid
SMILESCC(C)(C)C1CCC(C#N)(C(O)C(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-12(2,3)9-4-6-13(8-14,7-5-9)10(15)11(16)17/h9-10,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyVOGYXQHAVYJILC-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.18
Rot. Bonds2

About 2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid

2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid (PubChem CID 79128430) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid
PubChem CID79128430
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid
SMILESCC(C)(C)C1CCC(C#N)(C(O)C(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-12(2,3)9-4-6-13(8-14,7-5-9)10(15)11(16)17/h9-10,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyVOGYXQHAVYJILC-UHFFFAOYSA-N
XLogP2.18
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetic acid
CID 79123755
4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79137065
4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
CID 79131613
4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile
CID 116503435
4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79136477
1-(1-hydroxy-2,2-dimethylpropyl)-3-methylcyclopentane-1-carbonitrile
CID 79132598
2-(3-cyano-1,1-dioxothiolan-3-yl)-2-hydroxyacetic acid
CID 115338365
2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid
CID 23252765
4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile
CID 104772097
4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79125490
2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile
CID 104575709
1-(1-hydroxyethyl)-4-methylcyclohexane-1-carbonitrile
CID 79133151

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid (CID 79128430) is 2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid is CC(C)(C)C1CCC(C#N)(C(O)C(=O)O)CC1.
What is the InChIKey of 2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid?
The InChIKey is VOGYXQHAVYJILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-12(2,3)9-4-6-13(8-14,7-5-9)10(15)11(16)17/h9-10,15H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid?
2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid has a molecular weight of 239.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid is sourced from PubChem (CID 79128430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).