(4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one

C10H12Cl2O — CID 849567

IUPAC(4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C[C@](C)(C(Cl)Cl)C(C)=CC1=O
InChIInChI=1S/C10H12Cl2O/c1-6-5-10(3,9(11)12)7(2)4-8(6)13/h4-5,9H,1-3H3/t10-/m0/s1
InChIKeyWTGYMXRIRQMZRH-JTQLQIEISA-N
MW219.11 g/mol
LogP3.27
Rot. Bonds1

About (4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one

(4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one (PubChem CID 849567) has the molecular formula C10H12Cl2O and a molecular weight of 219.11 g/mol. Its IUPAC name is (4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one
PubChem CID849567
Molecular FormulaC10H12Cl2O
Molecular Weight219.11 g/mol
Exact Mass218.03
IUPAC Name(4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C[C@](C)(C(Cl)Cl)C(C)=CC1=O
InChIInChI=1S/C10H12Cl2O/c1-6-5-10(3,9(11)12)7(2)4-8(6)13/h4-5,9H,1-3H3/t10-/m0/s1
InChIKeyWTGYMXRIRQMZRH-JTQLQIEISA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-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-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of (4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one (CID 849567) is (4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for (4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one is CC1=C[C@](C)(C(Cl)Cl)C(C)=CC1=O.
What is the InChIKey of (4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one?
The InChIKey is WTGYMXRIRQMZRH-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12Cl2O/c1-6-5-10(3,9(11)12)7(2)4-8(6)13/h4-5,9H,1-3H3/t10-/m0/s1.
What are the key properties of (4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one?
(4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one has a molecular weight of 219.11 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 849567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).