4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one

C16H20O — CID 83262279

IUPAC4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one
SMILESCc1cc(C)c(CC2=CCC(=O)CC2)c(C)c1
InChIInChI=1S/C16H20O/c1-11-8-12(2)16(13(3)9-11)10-14-4-6-15(17)7-5-14/h4,8-9H,5-7,10H2,1-3H3
InChIKeyKELRGACYKNMDHP-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.83
Rot. Bonds2

About 4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one

4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one (PubChem CID 83262279) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is 4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one
PubChem CID83262279
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one
SMILESCc1cc(C)c(CC2=CCC(=O)CC2)c(C)c1
InChIInChI=1S/C16H20O/c1-11-8-12(2)16(13(3)9-11)10-14-4-6-15(17)7-5-14/h4,8-9H,5-7,10H2,1-3H3
InChIKeyKELRGACYKNMDHP-UHFFFAOYSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one?
The IUPAC name of 4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one (CID 83262279) is 4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one is Cc1cc(C)c(CC2=CCC(=O)CC2)c(C)c1.
What is the InChIKey of 4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one?
The InChIKey is KELRGACYKNMDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-11-8-12(2)16(13(3)9-11)10-14-4-6-15(17)7-5-14/h4,8-9H,5-7,10H2,1-3H3.
What are the key properties of 4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one?
4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one has a molecular weight of 228.33 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,6-trimethylphenyl)methyl]cyclohex-3-en-1-one is sourced from PubChem (CID 83262279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).