ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate

C10H14O3 — CID 101069223

IUPACethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate
SMILESC/C=C1/C(=O)CCC1C(=O)OCC
InChIInChI=1S/C10H14O3/c1-3-7-8(5-6-9(7)11)10(12)13-4-2/h3,8H,4-6H2,1-2H3/b7-3+
InChIKeyMBGJPRQXVCMNOA-XVNBXDOJSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds2

About ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate

ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate (PubChem CID 101069223) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate
PubChem CID101069223
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate
SMILESC/C=C1/C(=O)CCC1C(=O)OCC
InChIInChI=1S/C10H14O3/c1-3-7-8(5-6-9(7)11)10(12)13-4-2/h3,8H,4-6H2,1-2H3/b7-3+
InChIKeyMBGJPRQXVCMNOA-XVNBXDOJSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
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
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 3-oxo-2-pentylidene-1-cyclopentaneacetate
CID 57354385
Methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate
CID 86227242
Methyl 2-(2-butylidene-3-oxocyclopentyl)acetate
CID 86228711
Methyl 2-(3-oxo-2-propylidenecyclopentyl)acetate
CID 145979988
2-Cyclohexene-1-carboxylic acid, 2-methyl-6-(1-methylethyl)-4-oxo-, ethyl ester
CID 91120
Ethyl 2-methyl-4-oxocyclopent-2-ene-1-carboxylate
CID 11332690

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate (CID 101069223) is ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate is C/C=C1/C(=O)CCC1C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate?
The InChIKey is MBGJPRQXVCMNOA-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-7-8(5-6-9(7)11)10(12)13-4-2/h3,8H,4-6H2,1-2H3/b7-3+.
What are the key properties of ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate?
ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-ethylidene-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 101069223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).