prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate

C13H18O5 — CID 23074582

IUPACprop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate
SMILESC=CCOC(=O)C1(CCOC(C)=O)CCCC1=O
InChIInChI=1S/C13H18O5/c1-3-8-18-12(16)13(6-4-5-11(13)15)7-9-17-10(2)14/h3H,1,4-9H2,2H3
InChIKeyJAYUQRIYHVQGMN-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.41
Rot. Bonds6

About prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate

prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 23074582) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate
PubChem CID23074582
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameprop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate
SMILESC=CCOC(=O)C1(CCOC(C)=O)CCCC1=O
InChIInChI=1S/C13H18O5/c1-3-8-18-12(16)13(6-4-5-11(13)15)7-9-17-10(2)14/h3H,1,4-9H2,2H3
InChIKeyJAYUQRIYHVQGMN-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate (CID 23074582) is prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate is C=CCOC(=O)C1(CCOC(C)=O)CCCC1=O.
What is the InChIKey of prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is JAYUQRIYHVQGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-8-18-12(16)13(6-4-5-11(13)15)7-9-17-10(2)14/h3H,1,4-9H2,2H3.
What are the key properties of prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate?
prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 23074582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).