propyl 3-oxocyclopentene-1-carboxylate

C9H12O3 — CID 102436268

IUPACpropyl 3-oxocyclopentene-1-carboxylate
SMILESCCCOC(=O)C1=CC(=O)CC1
InChIInChI=1S/C9H12O3/c1-2-5-12-9(11)7-3-4-8(10)6-7/h6H,2-5H2,1H3
InChIKeyYLRFQTZUAZZQMU-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds3

About propyl 3-oxocyclopentene-1-carboxylate

propyl 3-oxocyclopentene-1-carboxylate (PubChem CID 102436268) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is propyl 3-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namepropyl 3-oxocyclopentene-1-carboxylate
PubChem CID102436268
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namepropyl 3-oxocyclopentene-1-carboxylate
SMILESCCCOC(=O)C1=CC(=O)CC1
InChIInChI=1S/C9H12O3/c1-2-5-12-9(11)7-3-4-8(10)6-7/h6H,2-5H2,1H3
InChIKeyYLRFQTZUAZZQMU-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 2H-oxete-3-carboxylate
CID 54467668
N-methoxy-N-methyl-3-oxocyclopentene-1-carboxamide
CID 53404826
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3-(propoxymethyl)cyclopent-2-en-1-one
CID 79570380
propyl 1-methyl-2H-pyridine-3-carboxylate;hydrochloride
CID 67461618
dipropyl 1-methylcyclopent-3-ene-1,3-dicarboxylate
CID 66858398
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CID 20702798
propyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 112724973
pentyl cyclopentene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of propyl 3-oxocyclopentene-1-carboxylate?
The IUPAC name of propyl 3-oxocyclopentene-1-carboxylate (CID 102436268) is propyl 3-oxocyclopentene-1-carboxylate.
What is the SMILES notation for propyl 3-oxocyclopentene-1-carboxylate?
The canonical SMILES for propyl 3-oxocyclopentene-1-carboxylate is CCCOC(=O)C1=CC(=O)CC1.
What is the InChIKey of propyl 3-oxocyclopentene-1-carboxylate?
The InChIKey is YLRFQTZUAZZQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-5-12-9(11)7-3-4-8(10)6-7/h6H,2-5H2,1H3.
What are the key properties of propyl 3-oxocyclopentene-1-carboxylate?
propyl 3-oxocyclopentene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 102436268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).