3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one

C16H20O4 — CID 165355625

IUPAC3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C=C(C)C2)c(OC)c1OC
InChIInChI=1S/C16H20O4/c1-10-7-11(9-12(17)8-10)13-5-6-14(18-2)16(20-4)15(13)19-3/h5-6,8,11H,7,9H2,1-4H3
InChIKeyYEEXGSAJQBAMJJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.11
Rot. Bonds4

About 3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one

3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one (PubChem CID 165355625) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one
PubChem CID165355625
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C=C(C)C2)c(OC)c1OC
InChIInChI=1S/C16H20O4/c1-10-7-11(9-12(17)8-10)13-5-6-14(18-2)16(20-4)15(13)19-3/h5-6,8,11H,7,9H2,1-4H3
InChIKeyYEEXGSAJQBAMJJ-UHFFFAOYSA-N
XLogP3.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one (CID 165355625) is 3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C=C(C)C2)c(OC)c1OC.
What is the InChIKey of 3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is YEEXGSAJQBAMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-10-7-11(9-12(17)8-10)13-5-6-14(18-2)16(20-4)15(13)19-3/h5-6,8,11H,7,9H2,1-4H3.
What are the key properties of 3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one?
3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 276.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 165355625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).