(5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one

C6H7Cl3O2 — CID 131230041

IUPAC(5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one
SMILESC=CC(=O)C[C@@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c1-2-4(10)3-5(11)6(7,8)9/h2,5,11H,1,3H2/t5-/m1/s1
InChIKeyKISXXHRPGHLFAA-RXMQYKEDSA-N
MW217.48 g/mol
LogP1.86
Rot. Bonds3

About (5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one

(5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one (PubChem CID 131230041) has the molecular formula C6H7Cl3O2 and a molecular weight of 217.48 g/mol. Its IUPAC name is (5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one.

Molecular Properties

Compound Name(5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one
PubChem CID131230041
Molecular FormulaC6H7Cl3O2
Molecular Weight217.48 g/mol
Exact Mass215.95
IUPAC Name(5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one
SMILESC=CC(=O)C[C@@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c1-2-4(10)3-5(11)6(7,8)9/h2,5,11H,1,3H2/t5-/m1/s1
InChIKeyKISXXHRPGHLFAA-RXMQYKEDSA-N
XLogP1.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-4,4,4-trichloro-3-hydroxybutanamide
CID 54113467
5-hydroxyhepta-1,6-dien-3-one
CID 157461743
acetic acid;(2R)-1,1,1-trichloro-4-methylpent-4-en-2-ol
CID 71354312
(2S)-1,1,1-trichloropent-4-en-2-ol
CID 54233879
5-hydroxy-6-methylhept-1-en-3-one
CID 10606842
5,6,6-trimethylhept-1-en-3-one
CID 114982432
5-aminohex-1-en-3-one
CID 116555878
(3R)-4,4,4-trichloro-3-hydroxy-N-methoxy-N-methylbutanamide
CID 11543342
5-hydroxy-7-phenylhept-1-en-3-one
CID 71376612
5-hydroxyhexacos-1-en-3-one
CID 10430764
2-(3-oxopent-4-enyl)propanedioic acid
CID 139725128
(5R)-5-methylnona-1,8-dien-3-one
CID 10582957

Frequently Asked Questions

What is the IUPAC name of (5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one?
The IUPAC name of (5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one (CID 131230041) is (5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one.
What is the SMILES notation for (5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one?
The canonical SMILES for (5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one is C=CC(=O)C[C@@H](O)C(Cl)(Cl)Cl.
What is the InChIKey of (5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one?
The InChIKey is KISXXHRPGHLFAA-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H7Cl3O2/c1-2-4(10)3-5(11)6(7,8)9/h2,5,11H,1,3H2/t5-/m1/s1.
What are the key properties of (5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one?
(5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one has a molecular weight of 217.48 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one is sourced from PubChem (CID 131230041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).