3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione

C10H16O3 — CID 12972800

IUPAC3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione
SMILESCC(C)C1CCC(C)(O)C(=O)C1=O
InChIInChI=1S/C10H16O3/c1-6(2)7-4-5-10(3,13)9(12)8(7)11/h6-7,13H,4-5H2,1-3H3
InChIKeyHQSNKSNRCZKXGY-UHFFFAOYSA-N
MW184.23 g/mol
LogP0.94
Rot. Bonds1

About 3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione

3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione (PubChem CID 12972800) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione
PubChem CID12972800
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione
SMILESCC(C)C1CCC(C)(O)C(=O)C1=O
InChIInChI=1S/C10H16O3/c1-6(2)7-4-5-10(3,13)9(12)8(7)11/h6-7,13H,4-5H2,1-3H3
InChIKeyHQSNKSNRCZKXGY-UHFFFAOYSA-N
XLogP0.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione?
The IUPAC name of 3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione (CID 12972800) is 3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione.
What is the SMILES notation for 3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione?
The canonical SMILES for 3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione is CC(C)C1CCC(C)(O)C(=O)C1=O.
What is the InChIKey of 3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione?
The InChIKey is HQSNKSNRCZKXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6(2)7-4-5-10(3,13)9(12)8(7)11/h6-7,13H,4-5H2,1-3H3.
What are the key properties of 3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione?
3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione has a molecular weight of 184.23 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione is sourced from PubChem (CID 12972800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).