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

C20H28O4 — CID 15558357

IUPAC5-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione
SMILESCCC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C20H28O4/c1-7-14(6)16(21)15-17(22)19(24)20(18(15)23,10-8-12(2)3)11-9-13(4)5/h8-9,14-15H,7,10-11H2,1-6H3
InChIKeyGDCZKZRPSCZJKH-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.64
Rot. Bonds7

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

5-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione (PubChem CID 15558357) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 5-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione.

Molecular Properties

Compound Name5-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione
PubChem CID15558357
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name5-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione
SMILESCCC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C20H28O4/c1-7-14(6)16(21)15-17(22)19(24)20(18(15)23,10-8-12(2)3)11-9-13(4)5/h8-9,14-15H,7,10-11H2,1-6H3
InChIKeyGDCZKZRPSCZJKH-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-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione?
The IUPAC name of 5-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione (CID 15558357) is 5-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione.
What is the SMILES notation for 5-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione?
The canonical SMILES for 5-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione is CCC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O.
What is the InChIKey of 5-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione?
The InChIKey is GDCZKZRPSCZJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-7-14(6)16(21)15-17(22)19(24)20(18(15)23,10-8-12(2)3)11-9-13(4)5/h8-9,14-15H,7,10-11H2,1-6H3.
What are the key properties of 5-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione?
5-(2-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-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione is sourced from PubChem (CID 15558357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).