[3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate

C21H34O5 — CID 137483437

IUPAC[3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)CCC1C(O)=C(C(=O)CC(C)C)C(=O)C1OC(=O)CC(C)(C)C
InChIInChI=1S/C21H34O5/c1-12(2)8-9-14-18(24)17(15(22)10-13(3)4)19(25)20(14)26-16(23)11-21(5,6)7/h12-14,20,24H,8-11H2,1-7H3
InChIKeyILDZSOGUZOFLKU-UHFFFAOYSA-N
MW366.50 g/mol
LogP4.40
Rot. Bonds8

About [3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate

[3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate (PubChem CID 137483437) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is [3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate
PubChem CID137483437
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name[3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)CCC1C(O)=C(C(=O)CC(C)C)C(=O)C1OC(=O)CC(C)(C)C
InChIInChI=1S/C21H34O5/c1-12(2)8-9-14-18(24)17(15(22)10-13(3)4)19(25)20(14)26-16(23)11-21(5,6)7/h12-14,20,24H,8-11H2,1-7H3
InChIKeyILDZSOGUZOFLKU-UHFFFAOYSA-N
XLogP4.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate?
The IUPAC name of [3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate (CID 137483437) is [3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate is CC(C)CCC1C(O)=C(C(=O)CC(C)C)C(=O)C1OC(=O)CC(C)(C)C.
What is the InChIKey of [3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate?
The InChIKey is ILDZSOGUZOFLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-12(2)8-9-14-18(24)17(15(22)10-13(3)4)19(25)20(14)26-16(23)11-21(5,6)7/h12-14,20,24H,8-11H2,1-7H3.
What are the key properties of [3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate?
[3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate has a molecular weight of 366.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(3-methylbutanoyl)-2-(3-methylbutyl)-5-oxocyclopent-3-en-1-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 137483437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).