ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate

C9H12O3 — CID 14564229

IUPACethyl 2-methylidene-3-oxocyclopentane-1-carboxylate
SMILESC=C1C(=O)CCC1C(=O)OCC
InChIInChI=1S/C9H12O3/c1-3-12-9(11)7-4-5-8(10)6(7)2/h7H,2-5H2,1H3
InChIKeyHLYWUGRCRUQGCK-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate

ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate (PubChem CID 14564229) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylidene-3-oxocyclopentane-1-carboxylate
PubChem CID14564229
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl 2-methylidene-3-oxocyclopentane-1-carboxylate
SMILESC=C1C(=O)CCC1C(=O)OCC
InChIInChI=1S/C9H12O3/c1-3-12-9(11)7-4-5-8(10)6(7)2/h7H,2-5H2,1H3
InChIKeyHLYWUGRCRUQGCK-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
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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Related Compounds

Cyclopentanecarboxylic acid, 2-methylene-3-oxo-
CID 70124
Sarkomycin
CID 114586
(r)-Sarkomycin
CID 114914
Sarkomycin methyl ester
CID 13877286
Cyclopentanecarboxylic acid, 2-methylene-3-oxo-, sodium salt
CID 23667260
Methyl (1s)-2-methylidene-3-oxocyclopentane-carboxylate
CID 13877287
Methyl (1r)-2-methylidene-3-oxocyclopentane-carboxylate
CID 71352571
Propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate
CID 71430001
dl-Isosarkomycin ethyl ester
CID 24837233
Ethyl 4-methyl-2-methylidene-5-oxohexanoate
CID 10058210
ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate
CID 101069223
ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate
CID 101069224

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate (CID 14564229) is ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate is C=C1C(=O)CCC1C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate?
The InChIKey is HLYWUGRCRUQGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-12-9(11)7-4-5-8(10)6(7)2/h7H,2-5H2,1H3.
What are the key properties of ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate?
ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 14564229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).