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

C11H13Cl3O3 — CID 15495829

IUPAC3-hydroxy-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one
SMILESCC(=O)C(CC(Cl)(Cl)Cl)C1=C(O)CCCC1=O
InChIInChI=1S/C11H13Cl3O3/c1-6(15)7(5-11(12,13)14)10-8(16)3-2-4-9(10)17/h7,16H,2-5H2,1H3
InChIKeyFASFVFVWLCEODN-UHFFFAOYSA-N
MW299.58 g/mol
LogP3.52
Rot. Bonds3

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

3-hydroxy-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one (PubChem CID 15495829) has the molecular formula C11H13Cl3O3 and a molecular weight of 299.58 g/mol. Its IUPAC name is 3-hydroxy-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one
PubChem CID15495829
Molecular FormulaC11H13Cl3O3
Molecular Weight299.58 g/mol
Exact Mass297.99
IUPAC Name3-hydroxy-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one
SMILESCC(=O)C(CC(Cl)(Cl)Cl)C1=C(O)CCCC1=O
InChIInChI=1S/C11H13Cl3O3/c1-6(15)7(5-11(12,13)14)10-8(16)3-2-4-9(10)17/h7,16H,2-5H2,1H3
InChIKeyFASFVFVWLCEODN-UHFFFAOYSA-N
XLogP3.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Iepdaoryymwbds-uhfffaoysa-
CID 15495828
3-Chloro-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
CID 10751969
2-Acetyl-3-hydroxy-5-methyl-cyclohex-2-en-1-one
CID 20645535
2-(2,2-Dichloroacetyl)-3-hydroxy-4,4,6-trimethylcyclohex-2-en-1-one
CID 59518478
2-(3-Chloro-15-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 66935793
2,5-Dibutyl-3-hydroxycyclohex-2-en-1-one
CID 166518633
1-chloro-7-hydroxy-8-propyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 169562647
(4R,6S)-2-acetyl-4,6-dichloro-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 1901118
(4S,6S)-2-acetyl-4,6-dichloro-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 1901119
(4R,6R)-2-acetyl-4,6-dichloro-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 1901120
(4S,6R)-2-acetyl-4,6-dichloro-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 1901121
3-hydroxy-5,5-dimethyl-2-[(3S)-1,1,1-trichloro-4-oxopentan-3-yl]cyclohex-2-en-1-one
CID 6923273

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one (CID 15495829) is 3-hydroxy-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-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)CCCC1=O.
What is the InChIKey of 3-hydroxy-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one?
The InChIKey is FASFVFVWLCEODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3O3/c1-6(15)7(5-11(12,13)14)10-8(16)3-2-4-9(10)17/h7,16H,2-5H2,1H3.
What are the key properties of 3-hydroxy-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one?
3-hydroxy-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one has a molecular weight of 299.58 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1,1,1-trichloro-4-oxopentan-3-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 15495829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).