4-(3-propan-2-ylphenyl)benzene-1,2,3-triol

C15H16O3 — CID 54086039

IUPAC4-(3-propan-2-ylphenyl)benzene-1,2,3-triol
SMILESCC(C)c1cccc(-c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C15H16O3/c1-9(2)10-4-3-5-11(8-10)12-6-7-13(16)15(18)14(12)17/h3-9,16-18H,1-2H3
InChIKeyMQNIGUZHQCZIIZ-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.59
Rot. Bonds2

About 4-(3-propan-2-ylphenyl)benzene-1,2,3-triol

4-(3-propan-2-ylphenyl)benzene-1,2,3-triol (PubChem CID 54086039) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(3-propan-2-ylphenyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4-(3-propan-2-ylphenyl)benzene-1,2,3-triol
PubChem CID54086039
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name4-(3-propan-2-ylphenyl)benzene-1,2,3-triol
SMILESCC(C)c1cccc(-c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C15H16O3/c1-9(2)10-4-3-5-11(8-10)12-6-7-13(16)15(18)14(12)17/h3-9,16-18H,1-2H3
InChIKeyMQNIGUZHQCZIIZ-UHFFFAOYSA-N
XLogP3.59
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-ylphenyl)benzene-1,2,3-triol?
The IUPAC name of 4-(3-propan-2-ylphenyl)benzene-1,2,3-triol (CID 54086039) is 4-(3-propan-2-ylphenyl)benzene-1,2,3-triol.
What is the SMILES notation for 4-(3-propan-2-ylphenyl)benzene-1,2,3-triol?
The canonical SMILES for 4-(3-propan-2-ylphenyl)benzene-1,2,3-triol is CC(C)c1cccc(-c2ccc(O)c(O)c2O)c1.
What is the InChIKey of 4-(3-propan-2-ylphenyl)benzene-1,2,3-triol?
The InChIKey is MQNIGUZHQCZIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-9(2)10-4-3-5-11(8-10)12-6-7-13(16)15(18)14(12)17/h3-9,16-18H,1-2H3.
What are the key properties of 4-(3-propan-2-ylphenyl)benzene-1,2,3-triol?
4-(3-propan-2-ylphenyl)benzene-1,2,3-triol has a molecular weight of 244.29 g/mol, XLogP of 3.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylphenyl)benzene-1,2,3-triol is sourced from PubChem (CID 54086039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).