4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol

C13H18O3 — CID 22337786

IUPAC4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol
SMILESCC1(O)CCCC(c2ccc(O)cc2O)C1
InChIInChI=1S/C13H18O3/c1-13(16)6-2-3-9(8-13)11-5-4-10(14)7-12(11)15/h4-5,7,9,14-16H,2-3,6,8H2,1H3
InChIKeyDWICTFHZZVZTOI-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.51
Rot. Bonds1

About 4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol

4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol (PubChem CID 22337786) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol
PubChem CID22337786
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol
SMILESCC1(O)CCCC(c2ccc(O)cc2O)C1
InChIInChI=1S/C13H18O3/c1-13(16)6-2-3-9(8-13)11-5-4-10(14)7-12(11)15/h4-5,7,9,14-16H,2-3,6,8H2,1H3
InChIKeyDWICTFHZZVZTOI-UHFFFAOYSA-N
XLogP2.51
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol?
The IUPAC name of 4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol (CID 22337786) is 4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol.
What is the SMILES notation for 4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol?
The canonical SMILES for 4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol is CC1(O)CCCC(c2ccc(O)cc2O)C1.
What is the InChIKey of 4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol?
The InChIKey is DWICTFHZZVZTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(16)6-2-3-9(8-13)11-5-4-10(14)7-12(11)15/h4-5,7,9,14-16H,2-3,6,8H2,1H3.
What are the key properties of 4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol?
4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol has a molecular weight of 222.28 g/mol, XLogP of 2.51, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylcyclohexyl)benzene-1,3-diol is sourced from PubChem (CID 22337786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).