5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione

C9H12O3 — CID 86095486

IUPAC5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione
SMILESCC1=C(O)C(C)(C)C(=O)CC1=O
InChIInChI=1S/C9H12O3/c1-5-6(10)4-7(11)9(2,3)8(5)12/h12H,4H2,1-3H3
InChIKeyAPMOMMBTSMGEHZ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.39
Rot. Bonds

About 5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione

5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione (PubChem CID 86095486) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione
PubChem CID86095486
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione
SMILESCC1=C(O)C(C)(C)C(=O)CC1=O
InChIInChI=1S/C9H12O3/c1-5-6(10)4-7(11)9(2,3)8(5)12/h12H,4H2,1-3H3
InChIKeyAPMOMMBTSMGEHZ-UHFFFAOYSA-N
XLogP1.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.39
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 5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione (CID 86095486) is 5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione is CC1=C(O)C(C)(C)C(=O)CC1=O.
What is the InChIKey of 5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione?
The InChIKey is APMOMMBTSMGEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-6(10)4-7(11)9(2,3)8(5)12/h12H,4H2,1-3H3.
What are the key properties of 5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione?
5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione has a molecular weight of 168.19 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 86095486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).