6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one

C7H8O3 — CID 91201713

IUPAC6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1(O)CO
InChIInChI=1S/C7H8O3/c8-5-7(10)4-2-1-3-6(7)9/h1-4,8,10H,5H2
InChIKeyBIGISYZEFVGBIC-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.60
Rot. Bonds1

About 6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one

6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one (PubChem CID 91201713) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one
PubChem CID91201713
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1(O)CO
InChIInChI=1S/C7H8O3/c8-5-7(10)4-2-1-3-6(7)9/h1-4,8,10H,5H2
InChIKeyBIGISYZEFVGBIC-UHFFFAOYSA-N
XLogP-0.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one (CID 91201713) is 6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one is O=C1C=CC=CC1(O)CO.
What is the InChIKey of 6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is BIGISYZEFVGBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c8-5-7(10)4-2-1-3-6(7)9/h1-4,8,10H,5H2.
What are the key properties of 6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one?
6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 140.14 g/mol, XLogP of -0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 91201713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).