5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

C13H18O4 — CID 15800948

IUPAC5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
SMILESCOC1=CC(=O)C(C(=O)C(C)C)C(=O)C1(C)C
InChIInChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,10H,1-5H3
InChIKeyNQBCCNHGJDEUDS-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.54
Rot. Bonds3

About 5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione (PubChem CID 15800948) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
PubChem CID15800948
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
SMILESCOC1=CC(=O)C(C(=O)C(C)C)C(=O)C1(C)C
InChIInChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,10H,1-5H3
InChIKeyNQBCCNHGJDEUDS-UHFFFAOYSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.54
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 5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione (CID 15800948) is 5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione is COC1=CC(=O)C(C(=O)C(C)C)C(=O)C1(C)C.
What is the InChIKey of 5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
The InChIKey is NQBCCNHGJDEUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,10H,1-5H3.
What are the key properties of 5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione has a molecular weight of 238.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 15800948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).