2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol

C13H20O2 — CID 91250874

IUPAC2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol
SMILESCC(C)c1ccc(C(O)C(C)CO)cc1
InChIInChI=1S/C13H20O2/c1-9(2)11-4-6-12(7-5-11)13(15)10(3)8-14/h4-7,9-10,13-15H,8H2,1-3H3
InChIKeyKTIYKZGMAQKNEM-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.47
Rot. Bonds4

About 2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol

2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol (PubChem CID 91250874) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol
PubChem CID91250874
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol
SMILESCC(C)c1ccc(C(O)C(C)CO)cc1
InChIInChI=1S/C13H20O2/c1-9(2)11-4-6-12(7-5-11)13(15)10(3)8-14/h4-7,9-10,13-15H,8H2,1-3H3
InChIKeyKTIYKZGMAQKNEM-UHFFFAOYSA-N
XLogP2.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol?
The IUPAC name of 2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol (CID 91250874) is 2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol?
The canonical SMILES for 2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol is CC(C)c1ccc(C(O)C(C)CO)cc1.
What is the InChIKey of 2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol?
The InChIKey is KTIYKZGMAQKNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(2)11-4-6-12(7-5-11)13(15)10(3)8-14/h4-7,9-10,13-15H,8H2,1-3H3.
What are the key properties of 2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol?
2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol has a molecular weight of 208.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol is sourced from PubChem (CID 91250874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).