methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate

C9H10O3 — CID 125474230

IUPACmethyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate
SMILESC=C1C(=O)C=C[C@H]1CC(=O)OC
InChIInChI=1S/C9H10O3/c1-6-7(3-4-8(6)10)5-9(11)12-2/h3-4,7H,1,5H2,2H3/t7-/m0/s1
InChIKeyGJSBYNXNIKIEKU-ZETCQYMHSA-N
MW166.18 g/mol
LogP0.86
Rot. Bonds2

About methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate

methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate (PubChem CID 125474230) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate
PubChem CID125474230
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namemethyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate
SMILESC=C1C(=O)C=C[C@H]1CC(=O)OC
InChIInChI=1S/C9H10O3/c1-6-7(3-4-8(6)10)5-9(11)12-2/h3-4,7H,1,5H2,2H3/t7-/m0/s1
InChIKeyGJSBYNXNIKIEKU-ZETCQYMHSA-N
XLogP0.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.86
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-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate (CID 125474230) is methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate is C=C1C(=O)C=C[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate?
The InChIKey is GJSBYNXNIKIEKU-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10O3/c1-6-7(3-4-8(6)10)5-9(11)12-2/h3-4,7H,1,5H2,2H3/t7-/m0/s1.
What are the key properties of methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate?
methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate has a molecular weight of 166.18 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 125474230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).