4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol

C18H22O3 — CID 70877694

IUPAC4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol
SMILESCC(C)Cc1cc(CCc2ccc(O)c(O)c2)ccc1O
InChIInChI=1S/C18H22O3/c1-12(2)9-15-10-13(5-7-16(15)19)3-4-14-6-8-17(20)18(21)11-14/h5-8,10-12,19-21H,3-4,9H2,1-2H3
InChIKeyKLWVNGRFUZMTQG-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.79
Rot. Bonds5

About 4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol

4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol (PubChem CID 70877694) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol
PubChem CID70877694
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol
SMILESCC(C)Cc1cc(CCc2ccc(O)c(O)c2)ccc1O
InChIInChI=1S/C18H22O3/c1-12(2)9-15-10-13(5-7-16(15)19)3-4-14-6-8-17(20)18(21)11-14/h5-8,10-12,19-21H,3-4,9H2,1-2H3
InChIKeyKLWVNGRFUZMTQG-UHFFFAOYSA-N
XLogP3.79
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.79
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-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol (CID 70877694) is 4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol is CC(C)Cc1cc(CCc2ccc(O)c(O)c2)ccc1O.
What is the InChIKey of 4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol?
The InChIKey is KLWVNGRFUZMTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-12(2)9-15-10-13(5-7-16(15)19)3-4-14-6-8-17(20)18(21)11-14/h5-8,10-12,19-21H,3-4,9H2,1-2H3.
What are the key properties of 4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol?
4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol has a molecular weight of 286.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol is sourced from PubChem (CID 70877694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).