5-hydroxy-5-methylcyclohex-2-ene-1,4-dione

C7H8O3 — CID 57207675

IUPAC5-hydroxy-5-methylcyclohex-2-ene-1,4-dione
SMILESCC1(O)CC(=O)C=CC1=O
InChIInChI=1S/C7H8O3/c1-7(10)4-5(8)2-3-6(7)9/h2-3,10H,4H2,1H3
InChIKeyIXYSOHWHULHJIG-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.16
Rot. Bonds

About 5-hydroxy-5-methylcyclohex-2-ene-1,4-dione

5-hydroxy-5-methylcyclohex-2-ene-1,4-dione (PubChem CID 57207675) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 5-hydroxy-5-methylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5-hydroxy-5-methylcyclohex-2-ene-1,4-dione
PubChem CID57207675
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name5-hydroxy-5-methylcyclohex-2-ene-1,4-dione
SMILESCC1(O)CC(=O)C=CC1=O
InChIInChI=1S/C7H8O3/c1-7(10)4-5(8)2-3-6(7)9/h2-3,10H,4H2,1H3
InChIKeyIXYSOHWHULHJIG-UHFFFAOYSA-N
XLogP-0.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methylcyclohex-2-ene-1,4-dione?
The IUPAC name of 5-hydroxy-5-methylcyclohex-2-ene-1,4-dione (CID 57207675) is 5-hydroxy-5-methylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5-hydroxy-5-methylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 5-hydroxy-5-methylcyclohex-2-ene-1,4-dione is CC1(O)CC(=O)C=CC1=O.
What is the InChIKey of 5-hydroxy-5-methylcyclohex-2-ene-1,4-dione?
The InChIKey is IXYSOHWHULHJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-7(10)4-5(8)2-3-6(7)9/h2-3,10H,4H2,1H3.
What are the key properties of 5-hydroxy-5-methylcyclohex-2-ene-1,4-dione?
5-hydroxy-5-methylcyclohex-2-ene-1,4-dione has a molecular weight of 140.14 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 57207675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).