propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate

C13H20O5 — CID 139990043

IUPACpropyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate
SMILESCCCOC(=O)C1(CCOC(C)=O)CCCC1=O
InChIInChI=1S/C13H20O5/c1-3-8-18-12(16)13(6-4-5-11(13)15)7-9-17-10(2)14/h3-9H2,1-2H3
InChIKeyKNQLFHHFMDESPW-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.63
Rot. Bonds6

About propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate

propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 139990043) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namepropyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate
PubChem CID139990043
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namepropyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate
SMILESCCCOC(=O)C1(CCOC(C)=O)CCCC1=O
InChIInChI=1S/C13H20O5/c1-3-8-18-12(16)13(6-4-5-11(13)15)7-9-17-10(2)14/h3-9H2,1-2H3
InChIKeyKNQLFHHFMDESPW-UHFFFAOYSA-N
XLogP1.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
methyl 2-oxo-1-propylcyclopentane-1-carboxylate
CID 10535487
methanol;prop-2-enyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate;prop-2-enyl 6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate
CID 158808466
2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate
CID 139728726
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818
ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046
methyl 1-(2-ethenoxyethyl)-2-oxocyclopentane-1-carboxylate
CID 10584641
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate
CID 13346573
methyl (1R)-1-(3-methoxy-3-oxopropyl)-2-oxocyclopentane-1-carboxylate
CID 11593798

Frequently Asked Questions

What is the IUPAC name of propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate (CID 139990043) is propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate is CCCOC(=O)C1(CCOC(C)=O)CCCC1=O.
What is the InChIKey of propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is KNQLFHHFMDESPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-8-18-12(16)13(6-4-5-11(13)15)7-9-17-10(2)14/h3-9H2,1-2H3.
What are the key properties of propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate?
propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 139990043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).