1-(2,4,5-trimethylphenyl)nonan-1-one

C18H28O — CID 112698850

IUPAC1-(2,4,5-trimethylphenyl)nonan-1-one
SMILESCCCCCCCCC(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C18H28O/c1-5-6-7-8-9-10-11-18(19)17-13-15(3)14(2)12-16(17)4/h12-13H,5-11H2,1-4H3
InChIKeyROXRMCNHBQZTJR-UHFFFAOYSA-N
MW260.42 g/mol
LogP5.55
Rot. Bonds8

About 1-(2,4,5-trimethylphenyl)nonan-1-one

1-(2,4,5-trimethylphenyl)nonan-1-one (PubChem CID 112698850) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-(2,4,5-trimethylphenyl)nonan-1-one.

Molecular Properties

Compound Name1-(2,4,5-trimethylphenyl)nonan-1-one
PubChem CID112698850
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name1-(2,4,5-trimethylphenyl)nonan-1-one
SMILESCCCCCCCCC(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C18H28O/c1-5-6-7-8-9-10-11-18(19)17-13-15(3)14(2)12-16(17)4/h12-13H,5-11H2,1-4H3
InChIKeyROXRMCNHBQZTJR-UHFFFAOYSA-N
XLogP5.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.55
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-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
1-(2-chloro-4,5-dimethylphenyl)nonan-1-one
CID 115483569
7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one
CID 116551392
5-oxo-5-(2,4,5-trimethylphenyl)pentanoic acid
CID 24727183
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(5-bromo-2-methylphenyl)decan-1-one
CID 114966443
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-chloro-4,5-dimethylphenyl)pentan-1-one
CID 83957886
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-bromo-4,5-dimethylphenyl)pentan-1-one
CID 83949845
3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
CID 82281454

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trimethylphenyl)nonan-1-one?
The IUPAC name of 1-(2,4,5-trimethylphenyl)nonan-1-one (CID 112698850) is 1-(2,4,5-trimethylphenyl)nonan-1-one.
What is the SMILES notation for 1-(2,4,5-trimethylphenyl)nonan-1-one?
The canonical SMILES for 1-(2,4,5-trimethylphenyl)nonan-1-one is CCCCCCCCC(=O)c1cc(C)c(C)cc1C.
What is the InChIKey of 1-(2,4,5-trimethylphenyl)nonan-1-one?
The InChIKey is ROXRMCNHBQZTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-5-6-7-8-9-10-11-18(19)17-13-15(3)14(2)12-16(17)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-(2,4,5-trimethylphenyl)nonan-1-one?
1-(2,4,5-trimethylphenyl)nonan-1-one has a molecular weight of 260.42 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trimethylphenyl)nonan-1-one is sourced from PubChem (CID 112698850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).