6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one

C8H8O3 — CID 140971366

IUPAC6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1C(=O)CO
InChIInChI=1S/C8H8O3/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,6,9H,5H2
InChIKeyPRXXOGBJTQNJGS-UHFFFAOYSA-N
MW152.15 g/mol
LogP-0.14
Rot. Bonds2

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

6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one (PubChem CID 140971366) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one
PubChem CID140971366
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1C(=O)CO
InChIInChI=1S/C8H8O3/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,6,9H,5H2
InChIKeyPRXXOGBJTQNJGS-UHFFFAOYSA-N
XLogP-0.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one (CID 140971366) is 6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one is O=C1C=CC=CC1C(=O)CO.
What is the InChIKey of 6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one?
The InChIKey is PRXXOGBJTQNJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,6,9H,5H2.
What are the key properties of 6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one?
6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one has a molecular weight of 152.15 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyacetyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 140971366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).