propyl 2-oxocyclopentane-1-carboxylate

C9H14O3 — CID 14908170

IUPACpropyl 2-oxocyclopentane-1-carboxylate
SMILESCCCOC(=O)C1CCCC1=O
InChIInChI=1S/C9H14O3/c1-2-6-12-9(11)7-4-3-5-8(7)10/h7H,2-6H2,1H3
InChIKeyKCUNJNCBHNUHGL-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds3

About propyl 2-oxocyclopentane-1-carboxylate

propyl 2-oxocyclopentane-1-carboxylate (PubChem CID 14908170) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is propyl 2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namepropyl 2-oxocyclopentane-1-carboxylate
PubChem CID14908170
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namepropyl 2-oxocyclopentane-1-carboxylate
SMILESCCCOC(=O)C1CCCC1=O
InChIInChI=1S/C9H14O3/c1-2-6-12-9(11)7-4-3-5-8(7)10/h7H,2-6H2,1H3
InChIKeyKCUNJNCBHNUHGL-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetylhexanoate
CID 95466
Ethyl 2-oxocyclohexanecarboxylate
CID 95543
Ethyl 2-oxocyclopentanecarboxylate
CID 69136
Ethyl cyclopentanecarboxylate
CID 79550
Ethyl 1-methyl-2-oxocyclopentane-1-carboxylate
CID 227353
Ethyl isobutyrylacetate
CID 81583
Cyclopentanecarboxylic acid, 2-oxo-, methyl ester
CID 66328
Ethyl 5-methyl-3-oxohexanoate
CID 96344
Ethyl 3-cyclopropyl-3-oxopropanoate
CID 262979
3-Acetyl-5-methyloxolan-2-one
CID 97846
Methyl 5-methyl-3-oxohexanoate
CID 121701
Cyclopentanecarboxylic acid, 3-methyl-2-oxo-, ethyl ester
CID 552203

Frequently Asked Questions

What is the IUPAC name of propyl 2-oxocyclopentane-1-carboxylate?
The IUPAC name of propyl 2-oxocyclopentane-1-carboxylate (CID 14908170) is propyl 2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for propyl 2-oxocyclopentane-1-carboxylate?
The canonical SMILES for propyl 2-oxocyclopentane-1-carboxylate is CCCOC(=O)C1CCCC1=O.
What is the InChIKey of propyl 2-oxocyclopentane-1-carboxylate?
The InChIKey is KCUNJNCBHNUHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-6-12-9(11)7-4-3-5-8(7)10/h7H,2-6H2,1H3.
What are the key properties of propyl 2-oxocyclopentane-1-carboxylate?
propyl 2-oxocyclopentane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 14908170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).