3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one

C16H20O2 — CID 65315804

IUPAC3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(C2=CC(=O)CC(C)(C)C2)c(C)c1
InChIInChI=1S/C16H20O2/c1-11-7-14(18-4)5-6-15(11)12-8-13(17)10-16(2,3)9-12/h5-8H,9-10H2,1-4H3
InChIKeyXFUBZDPLMBURNS-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.78
Rot. Bonds2

About 3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one

3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 65315804) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID65315804
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(C2=CC(=O)CC(C)(C)C2)c(C)c1
InChIInChI=1S/C16H20O2/c1-11-7-14(18-4)5-6-15(11)12-8-13(17)10-16(2,3)9-12/h5-8H,9-10H2,1-4H3
InChIKeyXFUBZDPLMBURNS-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one (CID 65315804) is 3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one is COc1ccc(C2=CC(=O)CC(C)(C)C2)c(C)c1.
What is the InChIKey of 3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XFUBZDPLMBURNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-11-7-14(18-4)5-6-15(11)12-8-13(17)10-16(2,3)9-12/h5-8H,9-10H2,1-4H3.
What are the key properties of 3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one?
3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 244.33 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methylphenyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 65315804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).