3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one

C₁₃H₁₇Cl₃O₃ — CID 6923273

About 3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one (PubChem CID 6923273) has the molecular formula C₁₃H₁₇Cl₃O₃ and a molecular weight of 327.64 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one
• PubChem CID: 6923273
• Molecular Formula: C₁₃H₁₇Cl₃O₃
• Molecular Weight: 327.64 g/mol
• Exact Mass: 326.02
• IUPAC Name: 3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one
• SMILES: CC(=O)[C@@H](CC(Cl)(Cl)Cl)C1=C(O)CC(C)(C)CC1=O
• InChI: InChI=1S/C13H17Cl3O3/c1-7(17)8(4-13(14,15)16)11-9(18)5-12(2,3)6-10(11)19/h8,18H,4-6H2,1-3H3/t8-/m1/s1
• InChIKey: IEPDAORYYMWBDS-MRVPVSSYSA-N
• XLogP: 4.15
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one?

The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one (CID 6923273) is 3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one.

What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one?

The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one is CC(=O)[C@@H](CC(Cl)(Cl)Cl)C1=C(O)CC(C)(C)CC1=O.

What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one?

The InChIKey is IEPDAORYYMWBDS-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17Cl3O3/c1-7(17)8(4-13(14,15)16)11-9(18)5-12(2,3)6-10(11)19/h8,18H,4-6H2,1-3H3/t8-/m1/s1.

What are the key properties of 3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one?

3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one has a molecular weight of 327.64 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 6923273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6923273 — identifiers, structure, computed properties (public domain)

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