ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate

C11H16O3 — CID 101069224

IUPACethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate
SMILESCC/C=C1/C(=O)CCC1C(=O)OCC
InChIInChI=1S/C11H16O3/c1-3-5-8-9(6-7-10(8)12)11(13)14-4-2/h5,9H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyAGXLCMZFFPAWRU-VMPITWQZSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds3

About ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate

ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate (PubChem CID 101069224) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate
PubChem CID101069224
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate
SMILESCC/C=C1/C(=O)CCC1C(=O)OCC
InChIInChI=1S/C11H16O3/c1-3-5-8-9(6-7-10(8)12)11(13)14-4-2/h5,9H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyAGXLCMZFFPAWRU-VMPITWQZSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
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

4-Carbethoxy-3-methyl-2-cyclohexen-1-one
CID 79020
4-Methoxycarbonylmethyl-5-(cis-2-pentenyl)-2-cyclopentenone
CID 44562749
Methyl 2-[2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145980522
Methyl 2-[2-(cyclopentylmethylidene)-3-oxocyclopentyl]acetate
CID 145980783
Methyl 2-[2-(3-methylbutylidene)-3-oxocyclopentyl]acetate
CID 145991782
ethyl 2-[(2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145992434
Methyl 2-[2-(2-ethylhexylidene)-3-oxocyclopentyl]acetate
CID 145994094
ethyl 2-[(1S,2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145987596
ethyl 2-[(1R,2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145990776
methyl 2-[(2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145993821
Methyl 3-oxo-2-pentylidene-1-cyclopentaneacetate
CID 57354385
Methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate
CID 86227242

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate?
The IUPAC name of ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate (CID 101069224) is ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate?
The canonical SMILES for ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate is CC/C=C1/C(=O)CCC1C(=O)OCC.
What is the InChIKey of ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate?
The InChIKey is AGXLCMZFFPAWRU-VMPITWQZSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-5-8-9(6-7-10(8)12)11(13)14-4-2/h5,9H,3-4,6-7H2,1-2H3/b8-5+.
What are the key properties of ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate?
ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-oxo-2-propylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 101069224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).