4-hydroxy-2-methylcyclohexa-2,5-dien-1-one

C7H8O2 — CID 130029355

IUPAC4-hydroxy-2-methylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(O)C=CC1=O
InChIInChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,6,8H,1H3
InChIKeyDSLKAGFCRUDIGE-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.43
Rot. Bonds

About 4-hydroxy-2-methylcyclohexa-2,5-dien-1-one

4-hydroxy-2-methylcyclohexa-2,5-dien-1-one (PubChem CID 130029355) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 4-hydroxy-2-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-2-methylcyclohexa-2,5-dien-1-one
PubChem CID130029355
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name4-hydroxy-2-methylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(O)C=CC1=O
InChIInChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,6,8H,1H3
InChIKeyDSLKAGFCRUDIGE-UHFFFAOYSA-N
XLogP0.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-2-methylcyclohexa-2,5-dien-1-one (CID 130029355) is 4-hydroxy-2-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-2-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-2-methylcyclohexa-2,5-dien-1-one is CC1=CC(O)C=CC1=O.
What is the InChIKey of 4-hydroxy-2-methylcyclohexa-2,5-dien-1-one?
The InChIKey is DSLKAGFCRUDIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,6,8H,1H3.
What are the key properties of 4-hydroxy-2-methylcyclohexa-2,5-dien-1-one?
4-hydroxy-2-methylcyclohexa-2,5-dien-1-one has a molecular weight of 124.14 g/mol, XLogP of 0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 130029355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).