5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione

C15H22O4 — CID 67081889

IUPAC5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione
SMILESCOC1=C(C)C(=O)C(C(=O)CC(C)C)C(=O)C1(C)C
InChIInChI=1S/C15H22O4/c1-8(2)7-10(16)11-12(17)9(3)14(19-6)15(4,5)13(11)18/h8,11H,7H2,1-6H3
InChIKeyRXRUOPLAZFLXKJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.32
Rot. Bonds4

About 5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione

5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione (PubChem CID 67081889) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione
PubChem CID67081889
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione
SMILESCOC1=C(C)C(=O)C(C(=O)CC(C)C)C(=O)C1(C)C
InChIInChI=1S/C15H22O4/c1-8(2)7-10(16)11-12(17)9(3)14(19-6)15(4,5)13(11)18/h8,11H,7H2,1-6H3
InChIKeyRXRUOPLAZFLXKJ-UHFFFAOYSA-N
XLogP2.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.32
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-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione (CID 67081889) is 5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione is COC1=C(C)C(=O)C(C(=O)CC(C)C)C(=O)C1(C)C.
What is the InChIKey of 5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione?
The InChIKey is RXRUOPLAZFLXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-8(2)7-10(16)11-12(17)9(3)14(19-6)15(4,5)13(11)18/h8,11H,7H2,1-6H3.
What are the key properties of 5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione?
5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione has a molecular weight of 266.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 67081889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).