2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one

C13H16Cl2O — CID 82121115

IUPAC2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one
SMILESCc1cc(C)c(C(=O)C(Cl)CCCl)c(C)c1
InChIInChI=1S/C13H16Cl2O/c1-8-6-9(2)12(10(3)7-8)13(16)11(15)4-5-14/h6-7,11H,4-5H2,1-3H3
InChIKeyALNXJHBNALHKDF-UHFFFAOYSA-N
MW259.18 g/mol
LogP4.03
Rot. Bonds4

About 2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one

2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one (PubChem CID 82121115) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one.

Molecular Properties

Compound Name2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one
PubChem CID82121115
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one
SMILESCc1cc(C)c(C(=O)C(Cl)CCCl)c(C)c1
InChIInChI=1S/C13H16Cl2O/c1-8-6-9(2)12(10(3)7-8)13(16)11(15)4-5-14/h6-7,11H,4-5H2,1-3H3
InChIKeyALNXJHBNALHKDF-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-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

Related Compounds

2,2-difluoro-1-(2,4,6-trimethylphenyl)ethanone
CID 103513549
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
2-(2,4,6-trimethylbenzoyl)pentanenitrile
CID 79405591
1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one
CID 146011121
(2R)-2-amino-1-(2,4,6-trimethylphenyl)propan-1-one
CID 868051
2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
CID 141040043
3-amino-2-hydroxy-1-(2,4,6-trimethylphenyl)propan-1-one
CID 116826580
2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
CID 22735025
1,2-bis(2,4,6-trimethylphenyl)propan-1-one
CID 14636852
3-methyl-1-(2,4,6-trimethylphenyl)hexan-1-one
CID 14871792
2-ethyl-4-methyl-1-(2,4,6-trimethylphenyl)pentan-1-one
CID 174440509
trihydroxy-(2,4,6-trimethylbenzoyl)phosphanium
CID 159688001

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one?
The IUPAC name of 2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one (CID 82121115) is 2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one.
What is the SMILES notation for 2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one?
The canonical SMILES for 2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one is Cc1cc(C)c(C(=O)C(Cl)CCCl)c(C)c1.
What is the InChIKey of 2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one?
The InChIKey is ALNXJHBNALHKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/c1-8-6-9(2)12(10(3)7-8)13(16)11(15)4-5-14/h6-7,11H,4-5H2,1-3H3.
What are the key properties of 2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one?
2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one has a molecular weight of 259.18 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one is sourced from PubChem (CID 82121115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).