2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol

C16H18O3 — CID 10491430

IUPAC2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol
SMILESCCC(O)(c1ccccc1)c1cc(O)c(C)cc1O
InChIInChI=1S/C16H18O3/c1-3-16(19,12-7-5-4-6-8-12)13-10-14(17)11(2)9-15(13)18/h4-10,17-19H,3H2,1-2H3
InChIKeyOQBXNCLQNBGHMI-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.05
Rot. Bonds3

About 2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol

2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol (PubChem CID 10491430) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol
PubChem CID10491430
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol
SMILESCCC(O)(c1ccccc1)c1cc(O)c(C)cc1O
InChIInChI=1S/C16H18O3/c1-3-16(19,12-7-5-4-6-8-12)13-10-14(17)11(2)9-15(13)18/h4-10,17-19H,3H2,1-2H3
InChIKeyOQBXNCLQNBGHMI-UHFFFAOYSA-N
XLogP3.05
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol?
The IUPAC name of 2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol (CID 10491430) is 2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol.
What is the SMILES notation for 2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol?
The canonical SMILES for 2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol is CCC(O)(c1ccccc1)c1cc(O)c(C)cc1O.
What is the InChIKey of 2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol?
The InChIKey is OQBXNCLQNBGHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-16(19,12-7-5-4-6-8-12)13-10-14(17)11(2)9-15(13)18/h4-10,17-19H,3H2,1-2H3.
What are the key properties of 2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol?
2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol has a molecular weight of 258.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-1-phenylpropyl)-5-methylbenzene-1,4-diol is sourced from PubChem (CID 10491430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).