methyl 2-(2-butylidene-3-oxocyclopentyl)acetate

C12H18O3 — CID 86228711

IUPACmethyl 2-(2-butylidene-3-oxocyclopentyl)acetate
SMILESCCCC=C1C(=O)CCC1CC(=O)OC
InChIInChI=1S/C12H18O3/c1-3-4-5-10-9(6-7-11(10)13)8-12(14)15-2/h5,9H,3-4,6-8H2,1-2H3
InChIKeyPVOAHDQTMREECJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds4

About methyl 2-(2-butylidene-3-oxocyclopentyl)acetate

methyl 2-(2-butylidene-3-oxocyclopentyl)acetate (PubChem CID 86228711) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 2-(2-butylidene-3-oxocyclopentyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-butylidene-3-oxocyclopentyl)acetate
PubChem CID86228711
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 2-(2-butylidene-3-oxocyclopentyl)acetate
SMILESCCCC=C1C(=O)CCC1CC(=O)OC
InChIInChI=1S/C12H18O3/c1-3-4-5-10-9(6-7-11(10)13)8-12(14)15-2/h5,9H,3-4,6-8H2,1-2H3
InChIKeyPVOAHDQTMREECJ-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-butylidene-3-oxocyclopentyl)acetate?
The IUPAC name of methyl 2-(2-butylidene-3-oxocyclopentyl)acetate (CID 86228711) is methyl 2-(2-butylidene-3-oxocyclopentyl)acetate.
What is the SMILES notation for methyl 2-(2-butylidene-3-oxocyclopentyl)acetate?
The canonical SMILES for methyl 2-(2-butylidene-3-oxocyclopentyl)acetate is CCCC=C1C(=O)CCC1CC(=O)OC.
What is the InChIKey of methyl 2-(2-butylidene-3-oxocyclopentyl)acetate?
The InChIKey is PVOAHDQTMREECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-4-5-10-9(6-7-11(10)13)8-12(14)15-2/h5,9H,3-4,6-8H2,1-2H3.
What are the key properties of methyl 2-(2-butylidene-3-oxocyclopentyl)acetate?
methyl 2-(2-butylidene-3-oxocyclopentyl)acetate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-butylidene-3-oxocyclopentyl)acetate is sourced from PubChem (CID 86228711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).