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

C12H18O4 — CID 57026788

IUPACbutyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate
SMILESCCCCOC(=O)CC1(O)CC(C)=CC1=O
InChIInChI=1S/C12H18O4/c1-3-4-5-16-11(14)8-12(15)7-9(2)6-10(12)13/h6,15H,3-5,7-8H2,1-2H3
InChIKeyWRHMQHNYNWTKOP-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.37
Rot. Bonds5

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

butyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate (PubChem CID 57026788) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is butyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate
PubChem CID57026788
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebutyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate
SMILESCCCCOC(=O)CC1(O)CC(C)=CC1=O
InChIInChI=1S/C12H18O4/c1-3-4-5-16-11(14)8-12(15)7-9(2)6-10(12)13/h6,15H,3-5,7-8H2,1-2H3
InChIKeyWRHMQHNYNWTKOP-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
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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Related Compounds

CID 13113182
CID 13113182
CID 20744960
CID 20744960
CID 163654279
CID 163654279
CID 11390246
CID 11390246
CID 13174425
CID 13174425
CID 13174426
CID 13174426
CID 22607871
CID 22607871
CID 22607873
CID 22607873
CID 86761223
CID 86761223
CID 90796655
CID 90796655
CID 163563381
CID 163563381
CID 9991373
CID 9991373

Frequently Asked Questions

What is the IUPAC name of butyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate?
The IUPAC name of butyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate (CID 57026788) is butyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate.
What is the SMILES notation for butyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate?
The canonical SMILES for butyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate is CCCCOC(=O)CC1(O)CC(C)=CC1=O.
What is the InChIKey of butyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate?
The InChIKey is WRHMQHNYNWTKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-4-5-16-11(14)8-12(15)7-9(2)6-10(12)13/h6,15H,3-5,7-8H2,1-2H3.
What are the key properties of butyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate?
butyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate has a molecular weight of 226.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate is sourced from PubChem (CID 57026788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).