potassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione

C21H33KO5 — CID 76964419

IUPACpotassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione
SMILESCC(C)CCC(=O)[C@@]1(O)C(=O)[C-](C(=O)CC(C)C)C(=O)[C@@H]1CCC(C)C.[K+]
InChIInChI=1S/C21H33O5.K/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4;/h12-15,26H,7-11H2,1-6H3;/q-1;+1/t15-,21+;/m0./s1
InChIKeyMUGZHLIAYCAKEW-QWABXWKJSA-N
MW404.59 g/mol
LogP0.12
Rot. Bonds10

About potassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione

potassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione (PubChem CID 76964419) has the molecular formula C21H33KO5 and a molecular weight of 404.59 g/mol. Its IUPAC name is potassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Namepotassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione
PubChem CID76964419
Molecular FormulaC21H33KO5
Molecular Weight404.59 g/mol
Exact Mass404.20
IUPAC Namepotassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione
SMILESCC(C)CCC(=O)[C@@]1(O)C(=O)[C-](C(=O)CC(C)C)C(=O)[C@@H]1CCC(C)C.[K+]
InChIInChI=1S/C21H33O5.K/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4;/h12-15,26H,7-11H2,1-6H3;/q-1;+1/t15-,21+;/m0./s1
InChIKeyMUGZHLIAYCAKEW-QWABXWKJSA-N
XLogP0.12
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione?
The IUPAC name of potassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione (CID 76964419) is potassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione.
What is the SMILES notation for potassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione?
The canonical SMILES for potassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione is CC(C)CCC(=O)[C@@]1(O)C(=O)[C-](C(=O)CC(C)C)C(=O)[C@@H]1CCC(C)C.[K+].
What is the InChIKey of potassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione?
The InChIKey is MUGZHLIAYCAKEW-QWABXWKJSA-N. The full InChI is InChI=1S/C21H33O5.K/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4;/h12-15,26H,7-11H2,1-6H3;/q-1;+1/t15-,21+;/m0./s1.
What are the key properties of potassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione?
potassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione has a molecular weight of 404.59 g/mol, XLogP of 0.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium cis-(4R,5R)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione is sourced from PubChem (CID 76964419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).