methyl 2-butyl-5-oxocyclopentene-1-carboxylate

C11H16O3 — CID 10058509

IUPACmethyl 2-butyl-5-oxocyclopentene-1-carboxylate
SMILESCCCCC1=C(C(=O)OC)C(=O)CC1
InChIInChI=1S/C11H16O3/c1-3-4-5-8-6-7-9(12)10(8)11(13)14-2/h3-7H2,1-2H3
InChIKeyISPNMIKKRINHEJ-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds4

About methyl 2-butyl-5-oxocyclopentene-1-carboxylate

methyl 2-butyl-5-oxocyclopentene-1-carboxylate (PubChem CID 10058509) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-butyl-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-5-oxocyclopentene-1-carboxylate
PubChem CID10058509
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-butyl-5-oxocyclopentene-1-carboxylate
SMILESCCCCC1=C(C(=O)OC)C(=O)CC1
InChIInChI=1S/C11H16O3/c1-3-4-5-8-6-7-9(12)10(8)11(13)14-2/h3-7H2,1-2H3
InChIKeyISPNMIKKRINHEJ-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 2-butyl-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 2-butyl-5-oxocyclopentene-1-carboxylate (CID 10058509) is methyl 2-butyl-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-butyl-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-butyl-5-oxocyclopentene-1-carboxylate is CCCCC1=C(C(=O)OC)C(=O)CC1.
What is the InChIKey of methyl 2-butyl-5-oxocyclopentene-1-carboxylate?
The InChIKey is ISPNMIKKRINHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-5-8-6-7-9(12)10(8)11(13)14-2/h3-7H2,1-2H3.
What are the key properties of methyl 2-butyl-5-oxocyclopentene-1-carboxylate?
methyl 2-butyl-5-oxocyclopentene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 10058509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).