1-(4-bromo-3,5-dimethylphenyl)decan-1-one

C18H27BrO — CID 114329661

IUPAC1-(4-bromo-3,5-dimethylphenyl)decan-1-one
SMILESCCCCCCCCCC(=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C18H27BrO/c1-4-5-6-7-8-9-10-11-17(20)16-12-14(2)18(19)15(3)13-16/h12-13H,4-11H2,1-3H3
InChIKeyMAUGBAKESMOJTC-UHFFFAOYSA-N
MW339.32 g/mol
LogP6.39
Rot. Bonds9

About 1-(4-bromo-3,5-dimethylphenyl)decan-1-one

1-(4-bromo-3,5-dimethylphenyl)decan-1-one (PubChem CID 114329661) has the molecular formula C18H27BrO and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)decan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)decan-1-one
PubChem CID114329661
Molecular FormulaC18H27BrO
Molecular Weight339.32 g/mol
Exact Mass338.12
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)decan-1-one
SMILESCCCCCCCCCC(=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C18H27BrO/c1-4-5-6-7-8-9-10-11-17(20)16-12-14(2)18(19)15(3)13-16/h12-13H,4-11H2,1-3H3
InChIKeyMAUGBAKESMOJTC-UHFFFAOYSA-N
XLogP6.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(4-amino-3,5-dimethylphenyl)octan-1-one
CID 59815155
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
1-(4-bromo-3,5-dimethylphenyl)propan-1-one
CID 114329578
1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one
CID 21284639
1-(3-amino-5-bromophenyl)decan-1-one
CID 116597038
1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one
CID 114329558
1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one
CID 14682895
1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)decan-1-one?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)decan-1-one (CID 114329661) is 1-(4-bromo-3,5-dimethylphenyl)decan-1-one.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)decan-1-one?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)decan-1-one is CCCCCCCCCC(=O)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)decan-1-one?
The InChIKey is MAUGBAKESMOJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO/c1-4-5-6-7-8-9-10-11-17(20)16-12-14(2)18(19)15(3)13-16/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)decan-1-one?
1-(4-bromo-3,5-dimethylphenyl)decan-1-one has a molecular weight of 339.32 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)decan-1-one is sourced from PubChem (CID 114329661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).