butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate

C12H18O4 — CID 13174426

IUPACbutyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate
SMILESCCCCOC(=O)C(O)C1CC(C)=CC1=O
InChIInChI=1S/C12H18O4/c1-3-4-5-16-12(15)11(14)9-6-8(2)7-10(9)13/h7,9,11,14H,3-6H2,1-2H3
InChIKeyKZVOIQMESJOZPU-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.23
Rot. Bonds5

About butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate

butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate (PubChem CID 13174426) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate
PubChem CID13174426
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebutyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate
SMILESCCCCOC(=O)C(O)C1CC(C)=CC1=O
InChIInChI=1S/C12H18O4/c1-3-4-5-16-12(15)11(14)9-6-8(2)7-10(9)13/h7,9,11,14H,3-6H2,1-2H3
InChIKeyKZVOIQMESJOZPU-UHFFFAOYSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate?
The IUPAC name of butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate (CID 13174426) is butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate.
What is the SMILES notation for butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate?
The canonical SMILES for butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate is CCCCOC(=O)C(O)C1CC(C)=CC1=O.
What is the InChIKey of butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate?
The InChIKey is KZVOIQMESJOZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-4-5-16-12(15)11(14)9-6-8(2)7-10(9)13/h7,9,11,14H,3-6H2,1-2H3.
What are the key properties of butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate?
butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate has a molecular weight of 226.27 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate is sourced from PubChem (CID 13174426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).