1-(2,4,6-trimethylphenyl)undecan-2-one

C20H32O — CID 114966039

IUPAC1-(2,4,6-trimethylphenyl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C20H32O/c1-5-6-7-8-9-10-11-12-19(21)15-20-17(3)13-16(2)14-18(20)4/h13-14H,5-12,15H2,1-4H3
InChIKeyWTIKAWAQKPEAIT-UHFFFAOYSA-N
MW288.48 g/mol
LogP5.86
Rot. Bonds10

About 1-(2,4,6-trimethylphenyl)undecan-2-one

1-(2,4,6-trimethylphenyl)undecan-2-one (PubChem CID 114966039) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenyl)undecan-2-one.

Molecular Properties

Compound Name1-(2,4,6-trimethylphenyl)undecan-2-one
PubChem CID114966039
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name1-(2,4,6-trimethylphenyl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C20H32O/c1-5-6-7-8-9-10-11-12-19(21)15-20-17(3)13-16(2)14-18(20)4/h13-14H,5-12,15H2,1-4H3
InChIKeyWTIKAWAQKPEAIT-UHFFFAOYSA-N
XLogP5.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.86
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-(2,6-dimethylphenyl)undecan-2-one
CID 115792441
5-hydroxy-1-(2,4,6-trimethylphenyl)pentan-2-one
CID 106677424
1-(3,5-dimethylphenyl)undecan-2-one
CID 63409539
1-(4-methylphenyl)undecan-2-one
CID 63409898
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
1-(2-chloro-4-methylphenyl)octan-2-one
CID 106865282
1-(2-methylphenyl)heptan-2-one
CID 61055450
1-(2,4-dimethylphenyl)decane-1,3-dione
CID 43321493
nonadecan-7-one
CID 12913434
pentacosane-7,19-dione
CID 139254510
pentadecan-8-one
CID 13162

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethylphenyl)undecan-2-one?
The IUPAC name of 1-(2,4,6-trimethylphenyl)undecan-2-one (CID 114966039) is 1-(2,4,6-trimethylphenyl)undecan-2-one.
What is the SMILES notation for 1-(2,4,6-trimethylphenyl)undecan-2-one?
The canonical SMILES for 1-(2,4,6-trimethylphenyl)undecan-2-one is CCCCCCCCCC(=O)Cc1c(C)cc(C)cc1C.
What is the InChIKey of 1-(2,4,6-trimethylphenyl)undecan-2-one?
The InChIKey is WTIKAWAQKPEAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O/c1-5-6-7-8-9-10-11-12-19(21)15-20-17(3)13-16(2)14-18(20)4/h13-14H,5-12,15H2,1-4H3.
What are the key properties of 1-(2,4,6-trimethylphenyl)undecan-2-one?
1-(2,4,6-trimethylphenyl)undecan-2-one has a molecular weight of 288.48 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethylphenyl)undecan-2-one is sourced from PubChem (CID 114966039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).