5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one

C15H22O5 — CID 14161555

IUPAC5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one
SMILESCCC(C)C(=O)C1C(OC)=C(C)C(=O)C1(OC)C(C)=O
InChIInChI=1S/C15H22O5/c1-7-8(2)12(17)11-13(19-5)9(3)14(18)15(11,20-6)10(4)16/h8,11H,7H2,1-6H3
InChIKeyMZTWYWVCDNKYDG-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.70
Rot. Bonds6

About 5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one

5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one (PubChem CID 14161555) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one
PubChem CID14161555
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one
SMILESCCC(C)C(=O)C1C(OC)=C(C)C(=O)C1(OC)C(C)=O
InChIInChI=1S/C15H22O5/c1-7-8(2)12(17)11-13(19-5)9(3)14(18)15(11,20-6)10(4)16/h8,11H,7H2,1-6H3
InChIKeyMZTWYWVCDNKYDG-UHFFFAOYSA-N
XLogP1.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one?
The IUPAC name of 5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one (CID 14161555) is 5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one.
What is the SMILES notation for 5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one?
The canonical SMILES for 5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one is CCC(C)C(=O)C1C(OC)=C(C)C(=O)C1(OC)C(C)=O.
What is the InChIKey of 5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one?
The InChIKey is MZTWYWVCDNKYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-8(2)12(17)11-13(19-5)9(3)14(18)15(11,20-6)10(4)16/h8,11H,7H2,1-6H3.
What are the key properties of 5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one?
5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one has a molecular weight of 282.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3,5-dimethoxy-2-methyl-4-(2-methylbutanoyl)cyclopent-2-en-1-one is sourced from PubChem (CID 14161555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).