(4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one

C13H22O3 — CID 54482750

IUPAC(4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCOC(C)(C)O[C@@H]1C=C(C)C(=O)C(C)(C)C1
InChIInChI=1S/C13H22O3/c1-9-7-10(16-13(4,5)15-6)8-12(2,3)11(9)14/h7,10H,8H2,1-6H3/t10-/m1/s1
InChIKeyXQEACYWYBXPYMS-SNVBAGLBSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds3

About (4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one

(4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one (PubChem CID 54482750) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one
PubChem CID54482750
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one
SMILESCOC(C)(C)O[C@@H]1C=C(C)C(=O)C(C)(C)C1
InChIInChI=1S/C13H22O3/c1-9-7-10(16-13(4,5)15-6)8-12(2,3)11(9)14/h7,10H,8H2,1-6H3/t10-/m1/s1
InChIKeyXQEACYWYBXPYMS-SNVBAGLBSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one (CID 54482750) is (4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one is COC(C)(C)O[C@@H]1C=C(C)C(=O)C(C)(C)C1.
What is the InChIKey of (4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one?
The InChIKey is XQEACYWYBXPYMS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-7-10(16-13(4,5)15-6)8-12(2,3)11(9)14/h7,10H,8H2,1-6H3/t10-/m1/s1.
What are the key properties of (4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one?
(4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methoxypropan-2-yloxy)-2,6,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 54482750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).