5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione

C20H28O4 — CID 549598

IUPAC5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(=O)CC(C)C)C1=O
InChIInChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)18(23)16(17(22)19(20)24)15(21)11-14(5)6/h7-8,14,16H,9-11H2,1-6H3
InChIKeySGJIYESRGDTFSD-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.64
Rot. Bonds7

About 5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione

5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione (PubChem CID 549598) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione.

Molecular Properties

Compound Name5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione
PubChem CID549598
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(=O)CC(C)C)C1=O
InChIInChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)18(23)16(17(22)19(20)24)15(21)11-14(5)6/h7-8,14,16H,9-11H2,1-6H3
InChIKeySGJIYESRGDTFSD-UHFFFAOYSA-N
XLogP3.64
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione?
The IUPAC name of 5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione (CID 549598) is 5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione.
What is the SMILES notation for 5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione?
The canonical SMILES for 5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione is CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(=O)CC(C)C)C1=O.
What is the InChIKey of 5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione?
The InChIKey is SGJIYESRGDTFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)18(23)16(17(22)19(20)24)15(21)11-14(5)6/h7-8,14,16H,9-11H2,1-6H3.
What are the key properties of 5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione?
5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione has a molecular weight of 332.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione is sourced from PubChem (CID 549598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).