2-(2-hexyl-6-methylphenyl)-1-phenylethanone

C21H26O — CID 132531787

IUPAC2-(2-hexyl-6-methylphenyl)-1-phenylethanone
SMILESCCCCCCc1cccc(C)c1CC(=O)c1ccccc1
InChIInChI=1S/C21H26O/c1-3-4-5-7-12-18-15-10-11-17(2)20(18)16-21(22)19-13-8-6-9-14-19/h6,8-11,13-15H,3-5,7,12,16H2,1-2H3
InChIKeyGSFOMRFVSJMWQE-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.54
Rot. Bonds8

About 2-(2-hexyl-6-methylphenyl)-1-phenylethanone

2-(2-hexyl-6-methylphenyl)-1-phenylethanone (PubChem CID 132531787) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-(2-hexyl-6-methylphenyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-hexyl-6-methylphenyl)-1-phenylethanone
PubChem CID132531787
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name2-(2-hexyl-6-methylphenyl)-1-phenylethanone
SMILESCCCCCCc1cccc(C)c1CC(=O)c1ccccc1
InChIInChI=1S/C21H26O/c1-3-4-5-7-12-18-15-10-11-17(2)20(18)16-21(22)19-13-8-6-9-14-19/h6,8-11,13-15H,3-5,7,12,16H2,1-2H3
InChIKeyGSFOMRFVSJMWQE-UHFFFAOYSA-N
XLogP5.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.54
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

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carbonic acid;1,2-dihexylbenzene
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carbonic acid;1,2-dioctylbenzene
CID 174715227
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
1-ethyl-2,3-dihexadecylbenzene
CID 154356590

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexyl-6-methylphenyl)-1-phenylethanone?
The IUPAC name of 2-(2-hexyl-6-methylphenyl)-1-phenylethanone (CID 132531787) is 2-(2-hexyl-6-methylphenyl)-1-phenylethanone.
What is the SMILES notation for 2-(2-hexyl-6-methylphenyl)-1-phenylethanone?
The canonical SMILES for 2-(2-hexyl-6-methylphenyl)-1-phenylethanone is CCCCCCc1cccc(C)c1CC(=O)c1ccccc1.
What is the InChIKey of 2-(2-hexyl-6-methylphenyl)-1-phenylethanone?
The InChIKey is GSFOMRFVSJMWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/c1-3-4-5-7-12-18-15-10-11-17(2)20(18)16-21(22)19-13-8-6-9-14-19/h6,8-11,13-15H,3-5,7,12,16H2,1-2H3.
What are the key properties of 2-(2-hexyl-6-methylphenyl)-1-phenylethanone?
2-(2-hexyl-6-methylphenyl)-1-phenylethanone has a molecular weight of 294.44 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexyl-6-methylphenyl)-1-phenylethanone is sourced from PubChem (CID 132531787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).