ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate

C14H20O5 — CID 85280944

IUPACethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CC=CCOC(C)=O)CCCC1=O
InChIInChI=1S/C14H20O5/c1-3-18-13(17)14(9-6-7-12(14)16)8-4-5-10-19-11(2)15/h4-5H,3,6-10H2,1-2H3
InChIKeyNNPUVBDSPQRGRO-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.80
Rot. Bonds6

About ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate

ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 85280944) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate
PubChem CID85280944
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CC=CCOC(C)=O)CCCC1=O
InChIInChI=1S/C14H20O5/c1-3-18-13(17)14(9-6-7-12(14)16)8-4-5-10-19-11(2)15/h4-5H,3,6-10H2,1-2H3
InChIKeyNNPUVBDSPQRGRO-UHFFFAOYSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.80
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 ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate (CID 85280944) is ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(CC=CCOC(C)=O)CCCC1=O.
What is the InChIKey of ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is NNPUVBDSPQRGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-18-13(17)14(9-6-7-12(14)16)8-4-5-10-19-11(2)15/h4-5H,3,6-10H2,1-2H3.
What are the key properties of ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate?
ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-acetyloxybut-2-enyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 85280944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).