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

C13H17Cl3O3 — CID 15495828

IUPAC3-hydroxy-5,5-dimethyl-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one
SMILESCC(=O)C(CC(Cl)(Cl)Cl)C1=C(O)CC(C)(C)CC1=O
InChIInChI=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
InChIKeyIEPDAORYYMWBDS-UHFFFAOYSA-N
MW327.64 g/mol
LogP4.15
Rot. Bonds3

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

3-hydroxy-5,5-dimethyl-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one (PubChem CID 15495828) has the molecular formula C13H17Cl3O3 and a molecular weight of 327.64 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one
PubChem CID15495828
Molecular FormulaC13H17Cl3O3
Molecular Weight327.64 g/mol
Exact Mass326.02
IUPAC Name3-hydroxy-5,5-dimethyl-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one
SMILESCC(=O)C(CC(Cl)(Cl)Cl)C1=C(O)CC(C)(C)CC1=O
InChIInChI=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
InChIKeyIEPDAORYYMWBDS-UHFFFAOYSA-N
XLogP4.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one (CID 15495828) is 3-hydroxy-5,5-dimethyl-2-(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-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one is CC(=O)C(CC(Cl)(Cl)Cl)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one?
The InChIKey is IEPDAORYYMWBDS-UHFFFAOYSA-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.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(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-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 15495828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).