2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione

C12H16O4 — CID 19938953

IUPAC2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione
SMILESCOC1=C(C)C(=O)C(C(C)=O)C(=O)C1(C)C
InChIInChI=1S/C12H16O4/c1-6-9(14)8(7(2)13)10(15)12(3,4)11(6)16-5/h8H,1-5H3
InChIKeyGHWWJAMQJGCOQW-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.29
Rot. Bonds2

About 2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione

2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione (PubChem CID 19938953) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione
PubChem CID19938953
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione
SMILESCOC1=C(C)C(=O)C(C(C)=O)C(=O)C1(C)C
InChIInChI=1S/C12H16O4/c1-6-9(14)8(7(2)13)10(15)12(3,4)11(6)16-5/h8H,1-5H3
InChIKeyGHWWJAMQJGCOQW-UHFFFAOYSA-N
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione (CID 19938953) is 2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione is COC1=C(C)C(=O)C(C(C)=O)C(=O)C1(C)C.
What is the InChIKey of 2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione?
The InChIKey is GHWWJAMQJGCOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-6-9(14)8(7(2)13)10(15)12(3,4)11(6)16-5/h8H,1-5H3.
What are the key properties of 2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione?
2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione has a molecular weight of 224.26 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-methoxy-4,6,6-trimethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 19938953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).