trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione

C20H32O5 — CID 90881072

IUPACtrans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione
SMILESCCCC(=O)C1C(=O)[C@H](CCC(C)C)[C@](O)(C(=O)CCC(C)C)C1=O
InChIInChI=1S/C20H32O5/c1-6-7-15(21)17-18(23)14(10-8-12(2)3)20(25,19(17)24)16(22)11-9-13(4)5/h12-14,17,25H,6-11H2,1-5H3/t14-,17?,20-/m0/s1
InChIKeyKZDHTCHXVGLLKQ-GCTQLOCRSA-N
MW352.47 g/mol
LogP2.91
Rot. Bonds10

About trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione

trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione (PubChem CID 90881072) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Nametrans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione
PubChem CID90881072
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Nametrans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione
SMILESCCCC(=O)C1C(=O)[C@H](CCC(C)C)[C@](O)(C(=O)CCC(C)C)C1=O
InChIInChI=1S/C20H32O5/c1-6-7-15(21)17-18(23)14(10-8-12(2)3)20(25,19(17)24)16(22)11-9-13(4)5/h12-14,17,25H,6-11H2,1-5H3/t14-,17?,20-/m0/s1
InChIKeyKZDHTCHXVGLLKQ-GCTQLOCRSA-N
XLogP2.91
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione?
The IUPAC name of trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione (CID 90881072) is trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione.
What is the SMILES notation for trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione?
The canonical SMILES for trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione is CCCC(=O)C1C(=O)[C@H](CCC(C)C)[C@](O)(C(=O)CCC(C)C)C1=O.
What is the InChIKey of trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione?
The InChIKey is KZDHTCHXVGLLKQ-GCTQLOCRSA-N. The full InChI is InChI=1S/C20H32O5/c1-6-7-15(21)17-18(23)14(10-8-12(2)3)20(25,19(17)24)16(22)11-9-13(4)5/h12-14,17,25H,6-11H2,1-5H3/t14-,17?,20-/m0/s1.
What are the key properties of trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione?
trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione has a molecular weight of 352.47 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione is sourced from PubChem (CID 90881072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).