6-bromo-1-(2,5-dimethylphenyl)hexan-1-one

C14H19BrO — CID 146006476

IUPAC6-bromo-1-(2,5-dimethylphenyl)hexan-1-one
SMILESCc1ccc(C)c(C(=O)CCCCCBr)c1
InChIInChI=1S/C14H19BrO/c1-11-7-8-12(2)13(10-11)14(16)6-4-3-5-9-15/h7-8,10H,3-6,9H2,1-2H3
InChIKeyCVLRFVHRYLYMLW-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.44
Rot. Bonds6

About 6-bromo-1-(2,5-dimethylphenyl)hexan-1-one

6-bromo-1-(2,5-dimethylphenyl)hexan-1-one (PubChem CID 146006476) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 6-bromo-1-(2,5-dimethylphenyl)hexan-1-one.

Molecular Properties

Compound Name6-bromo-1-(2,5-dimethylphenyl)hexan-1-one
PubChem CID146006476
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name6-bromo-1-(2,5-dimethylphenyl)hexan-1-one
SMILESCc1ccc(C)c(C(=O)CCCCCBr)c1
InChIInChI=1S/C14H19BrO/c1-11-7-8-12(2)13(10-11)14(16)6-4-3-5-9-15/h7-8,10H,3-6,9H2,1-2H3
InChIKeyCVLRFVHRYLYMLW-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one
CID 11696351
5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one
CID 146010026
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
1-(2-amino-5-methylphenyl)nonan-1-one
CID 116581263
1-(5-bromo-2-methylphenyl)decan-1-one
CID 114966443
3-bromopropyl 2,5-dimethylbenzoate
CID 101290090
methyl 4-(6-bromohexanoyl)-3-methylbenzoate
CID 146011228
3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid
CID 59648740
6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one
CID 146009917
7-amino-1-(2,4-dimethylphenyl)heptan-1-one
CID 116551380
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2,5-dimethylphenyl)hexan-1-one?
The IUPAC name of 6-bromo-1-(2,5-dimethylphenyl)hexan-1-one (CID 146006476) is 6-bromo-1-(2,5-dimethylphenyl)hexan-1-one.
What is the SMILES notation for 6-bromo-1-(2,5-dimethylphenyl)hexan-1-one?
The canonical SMILES for 6-bromo-1-(2,5-dimethylphenyl)hexan-1-one is Cc1ccc(C)c(C(=O)CCCCCBr)c1.
What is the InChIKey of 6-bromo-1-(2,5-dimethylphenyl)hexan-1-one?
The InChIKey is CVLRFVHRYLYMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-11-7-8-12(2)13(10-11)14(16)6-4-3-5-9-15/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 6-bromo-1-(2,5-dimethylphenyl)hexan-1-one?
6-bromo-1-(2,5-dimethylphenyl)hexan-1-one has a molecular weight of 283.21 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2,5-dimethylphenyl)hexan-1-one is sourced from PubChem (CID 146006476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).