1-(2,6-dimethylphenyl)undecan-2-one

C19H30O — CID 115792441

IUPAC1-(2,6-dimethylphenyl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C19H30O/c1-4-5-6-7-8-9-10-14-18(20)15-19-16(2)12-11-13-17(19)3/h11-13H,4-10,14-15H2,1-3H3
InChIKeyYWMNTVAKUPWQLG-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.56
Rot. Bonds10

About 1-(2,6-dimethylphenyl)undecan-2-one

1-(2,6-dimethylphenyl)undecan-2-one (PubChem CID 115792441) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)undecan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)undecan-2-one
PubChem CID115792441
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name1-(2,6-dimethylphenyl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C19H30O/c1-4-5-6-7-8-9-10-14-18(20)15-19-16(2)12-11-13-17(19)3/h11-13H,4-10,14-15H2,1-3H3
InChIKeyYWMNTVAKUPWQLG-UHFFFAOYSA-N
XLogP5.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,6-dimethylphenyl)undecan-2-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

6-amino-1-(2,6-dimethylphenyl)hexan-2-one
CID 116571966
1-(2,4,6-trimethylphenyl)undecan-2-one
CID 114966039
1-(2-methylphenyl)heptan-2-one
CID 61055450
1-(2,6-dichlorophenyl)heptan-2-one
CID 62621571
1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
CID 105123511
1-(3-methyl-2-pyridinyl)decan-2-one
CID 66447638
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-phenylheptadecan-2-one
CID 12920609
[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium
CID 160753072
1-(4-methylphenyl)undecan-2-one
CID 63409898
cobalt;octanoic acid;1,2-xylene
CID 175075701
1-(2-chlorophenyl)decan-2-one
CID 63409482

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)undecan-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)undecan-2-one (CID 115792441) is 1-(2,6-dimethylphenyl)undecan-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)undecan-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)undecan-2-one is CCCCCCCCCC(=O)Cc1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)undecan-2-one?
The InChIKey is YWMNTVAKUPWQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O/c1-4-5-6-7-8-9-10-14-18(20)15-19-16(2)12-11-13-17(19)3/h11-13H,4-10,14-15H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)undecan-2-one?
1-(2,6-dimethylphenyl)undecan-2-one has a molecular weight of 274.45 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)undecan-2-one is sourced from PubChem (CID 115792441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).