[2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate

C19H28O4 — CID 5256295

IUPAC[2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate
SMILESCC1CCCC(C)(C)C1(O)C(C)(O)COC(=O)c1ccccc1
InChIInChI=1S/C19H28O4/c1-14-9-8-12-17(2,3)19(14,22)18(4,21)13-23-16(20)15-10-6-5-7-11-15/h5-7,10-11,14,21-22H,8-9,12-13H2,1-4H3
InChIKeyWOISJOFFXVGFBF-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.17
Rot. Bonds4

About [2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate

[2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate (PubChem CID 5256295) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate.

Molecular Properties

Compound Name[2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate
PubChem CID5256295
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate
SMILESCC1CCCC(C)(C)C1(O)C(C)(O)COC(=O)c1ccccc1
InChIInChI=1S/C19H28O4/c1-14-9-8-12-17(2,3)19(14,22)18(4,21)13-23-16(20)15-10-6-5-7-11-15/h5-7,10-11,14,21-22H,8-9,12-13H2,1-4H3
InChIKeyWOISJOFFXVGFBF-UHFFFAOYSA-N
XLogP3.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate 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

(1,2-dimethylcyclohexyl) benzoate
CID 67593313
2,2,2-trihydroxyethyl benzoate
CID 150026963
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
benzoic acid;1,2-dimethylcyclohexan-1-amine
CID 173305473
(1-methylcyclopropyl)methyl benzoate
CID 10465127
4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 164747547
[(1S,2R,5R,6S,7R,8R,11R)-5,7,11-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate
CID 10716199
[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
CID 145051457
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
CID 23126013
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
[[(1R)-2-methylcyclohexyl]amino]methyl benzoate
CID 129234900

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate?
The IUPAC name of [2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate (CID 5256295) is [2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate.
What is the SMILES notation for [2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate?
The canonical SMILES for [2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate is CC1CCCC(C)(C)C1(O)C(C)(O)COC(=O)c1ccccc1.
What is the InChIKey of [2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate?
The InChIKey is WOISJOFFXVGFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-14-9-8-12-17(2,3)19(14,22)18(4,21)13-23-16(20)15-10-6-5-7-11-15/h5-7,10-11,14,21-22H,8-9,12-13H2,1-4H3.
What are the key properties of [2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate?
[2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate has a molecular weight of 320.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(1-hydroxy-2,2,6-trimethylcyclohexyl)propyl] benzoate is sourced from PubChem (CID 5256295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).