1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone

C11H14O3 — CID 101273343

IUPAC1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone
SMILESCC(=O)c1c(O)ccc(O)c1C(C)C
InChIInChI=1S/C11H14O3/c1-6(2)10-8(13)4-5-9(14)11(10)7(3)12/h4-6,13-14H,1-3H3
InChIKeyKKRJRMIGFWWYEC-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.42
Rot. Bonds2

About 1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone

1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone (PubChem CID 101273343) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone
PubChem CID101273343
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone
SMILESCC(=O)c1c(O)ccc(O)c1C(C)C
InChIInChI=1S/C11H14O3/c1-6(2)10-8(13)4-5-9(14)11(10)7(3)12/h4-6,13-14H,1-3H3
InChIKeyKKRJRMIGFWWYEC-UHFFFAOYSA-N
XLogP2.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.42
H-Bond Donors ≤ 52
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 1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone (CID 101273343) is 1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone is CC(=O)c1c(O)ccc(O)c1C(C)C.
What is the InChIKey of 1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone?
The InChIKey is KKRJRMIGFWWYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-6(2)10-8(13)4-5-9(14)11(10)7(3)12/h4-6,13-14H,1-3H3.
What are the key properties of 1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone?
1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone has a molecular weight of 194.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydroxy-2-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 101273343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).