4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one

C10H12Cl2O — CID 13265531

IUPAC4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)(C(Cl)Cl)C=C(C)C1=O
InChIInChI=1S/C10H12Cl2O/c1-6-4-10(3,9(11)12)5-7(2)8(6)13/h4-5,9H,1-3H3
InChIKeySROIDXDTTVPRNA-UHFFFAOYSA-N
MW219.11 g/mol
LogP3.27
Rot. Bonds1

About 4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one

4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one (PubChem CID 13265531) has the molecular formula C10H12Cl2O and a molecular weight of 219.11 g/mol. Its IUPAC name is 4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one
PubChem CID13265531
Molecular FormulaC10H12Cl2O
Molecular Weight219.11 g/mol
Exact Mass218.03
IUPAC Name4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)(C(Cl)Cl)C=C(C)C1=O
InChIInChI=1S/C10H12Cl2O/c1-6-4-10(3,9(11)12)5-7(2)8(6)13/h4-5,9H,1-3H3
InChIKeySROIDXDTTVPRNA-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one (CID 13265531) is 4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one is CC1=CC(C)(C(Cl)Cl)C=C(C)C1=O.
What is the InChIKey of 4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
The InChIKey is SROIDXDTTVPRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O/c1-6-4-10(3,9(11)12)5-7(2)8(6)13/h4-5,9H,1-3H3.
What are the key properties of 4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one?
4-(dichloromethyl)-2,4,6-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 4-(dichloromethyl)-2,4,6-trimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 13265531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).