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

C20H28O4 — CID 101082501

IUPAC4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione
SMILESCCC(C)C(=O)C1=C(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/h8-9,14,22H,7,10-11H2,1-6H3
InChIKeyMFVZRLLKNAKIAS-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.26
Rot. Bonds7

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

4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione (PubChem CID 101082501) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione
PubChem CID101082501
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione
SMILESCCC(C)C(=O)C1=C(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/h8-9,14,22H,7,10-11H2,1-6H3
InChIKeyMFVZRLLKNAKIAS-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-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione with MolForge

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Related Compounds

[6-(2-methylbutanoyl)-3a-(3-methylbut-2-enyl)-4-oxocyclopenta[b]furan-5-ylidene]-propyloxidanium
CID 90473630
3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 67656614
3,5-dihydroxy-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 21264694
2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5,6-tris(trimethylsilyloxy)cyclohexa-2,4-dien-1-one
CID 6431603
2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 75072095
(4R)-3,4-dihydroxy-4-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 59356152
acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 72943796
2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 21264720
(4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 46240111
6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 135068880
4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
CID 101458574
(2R,4S,6R)-2-hydroxy-4-[(2R)-2-methylbutanoyl]-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
CID 162905227

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione (CID 101082501) is 4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione is CCC(C)C(=O)C1=C(O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O.
What is the InChIKey of 4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione?
The InChIKey is MFVZRLLKNAKIAS-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/h8-9,14,22H,7,10-11H2,1-6H3.
What are the key properties of 4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione?
4-hydroxy-5-(2-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-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 101082501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).