1-(4-methylphenyl)undecan-2-one

C18H28O — CID 63409898

IUPAC1-(4-methylphenyl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C18H28O/c1-3-4-5-6-7-8-9-10-18(19)15-17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3
InChIKeyXOIQIZHRCCYFRJ-UHFFFAOYSA-N
MW260.42 g/mol
LogP5.25
Rot. Bonds10

About 1-(4-methylphenyl)undecan-2-one

1-(4-methylphenyl)undecan-2-one (PubChem CID 63409898) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)undecan-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)undecan-2-one
PubChem CID63409898
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name1-(4-methylphenyl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C18H28O/c1-3-4-5-6-7-8-9-10-18(19)15-17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3
InChIKeyXOIQIZHRCCYFRJ-UHFFFAOYSA-N
XLogP5.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-methylphenyl)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

1-[4-(hydroxymethyl)phenyl]henicosan-2-one
CID 156644119
2-[4-(2-oxoundecyl)phenyl]acetic acid
CID 157258088
1-(4-methylphenyl)dodecan-3-one
CID 105086419
1-phenylheptadecan-2-one
CID 12920609
1-(3,5-dimethylphenyl)undecan-2-one
CID 63409539
5-hydroxy-1-(4-methylphenyl)pentan-2-one
CID 106677388
hydroxy-oxo-[2-[4-(2-oxopentadecyl)phenyl]ethyl]phosphanium
CID 157484241
1-(2-chloro-4-methylphenyl)octan-2-one
CID 106865282
1-(5-methyl-2-pyridinyl)nonan-2-one
CID 66447727
4-chloro-1-(4-methylphenyl)butan-2-one
CID 57318013
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-2-one
CID 55061865
hexanoic acid;1,4-xylene
CID 23205671

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)undecan-2-one?
The IUPAC name of 1-(4-methylphenyl)undecan-2-one (CID 63409898) is 1-(4-methylphenyl)undecan-2-one.
What is the SMILES notation for 1-(4-methylphenyl)undecan-2-one?
The canonical SMILES for 1-(4-methylphenyl)undecan-2-one is CCCCCCCCCC(=O)Cc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)undecan-2-one?
The InChIKey is XOIQIZHRCCYFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-3-4-5-6-7-8-9-10-18(19)15-17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)undecan-2-one?
1-(4-methylphenyl)undecan-2-one has a molecular weight of 260.42 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)undecan-2-one is sourced from PubChem (CID 63409898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).