4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione

C20H28O4 — CID 630403

IUPAC4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione
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/h7-8,14,22H,9-11H2,1-6H3
InChIKeyYDAFVJGIRJZGKB-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.26
Rot. Bonds7

About 4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione

4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione (PubChem CID 630403) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione
PubChem CID630403
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione
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/h7-8,14,22H,9-11H2,1-6H3
InChIKeyYDAFVJGIRJZGKB-UHFFFAOYSA-N
XLogP4.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione (CID 630403) is 4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione 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 4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione?
The InChIKey is YDAFVJGIRJZGKB-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/h7-8,14,22H,9-11H2,1-6H3.
What are the key properties of 4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione?
4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione has a molecular weight of 332.44 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 630403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).