ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate

C11H16O3 — CID 14784018

IUPACethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate
SMILESC=C(CC1CCCC1=O)C(=O)OCC
InChIInChI=1S/C11H16O3/c1-3-14-11(13)8(2)7-9-5-4-6-10(9)12/h9H,2-7H2,1H3
InChIKeyBWBSDZMSFGNNPE-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds4

About ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate

ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate (PubChem CID 14784018) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate
PubChem CID14784018
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate
SMILESC=C(CC1CCCC1=O)C(=O)OCC
InChIInChI=1S/C11H16O3/c1-3-14-11(13)8(2)7-9-5-4-6-10(9)12/h9H,2-7H2,1H3
InChIKeyBWBSDZMSFGNNPE-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate (CID 14784018) is ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate is C=C(CC1CCCC1=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate?
The InChIKey is BWBSDZMSFGNNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-14-11(13)8(2)7-9-5-4-6-10(9)12/h9H,2-7H2,1H3.
What are the key properties of ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate?
ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-oxocyclopentyl)methyl]prop-2-enoate is sourced from PubChem (CID 14784018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).