propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate

C9H14O4 — CID 102165718

IUPACpropan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate
SMILESCC(C)OC(=O)C1([18OH])CCCC1=O
InChIInChI=1S/C9H14O4/c1-6(2)13-8(11)9(12)5-3-4-7(9)10/h6,12H,3-5H2,1-2H3/i12+2
InChIKeyYSKAPPJHWMRNKY-HVRMQOCCSA-N
MW188.21 g/mol
LogP0.42
Rot. Bonds2

About propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate

propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate (PubChem CID 102165718) has the molecular formula C9H14O4 and a molecular weight of 188.21 g/mol. Its IUPAC name is propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate
PubChem CID102165718
Molecular FormulaC9H14O4
Molecular Weight188.21 g/mol
Exact Mass188.09
IUPAC Namepropan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate
SMILESCC(C)OC(=O)C1([18OH])CCCC1=O
InChIInChI=1S/C9H14O4/c1-6(2)13-8(11)9(12)5-3-4-7(9)10/h6,12H,3-5H2,1-2H3/i12+2
InChIKeyYSKAPPJHWMRNKY-HVRMQOCCSA-N
XLogP0.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate
CID 67705067
methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate
CID 174604024
propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate
CID 20529821
dipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate
CID 90403911
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propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate
CID 101237282
propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
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2-(1-methyl-2,6-dioxocyclohexyl)propanoate
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(2R)-2-hydroxy-2-methylcyclopentan-1-one
CID 13397596
propan-2-yl 2-amino-1-methylcyclopentane-1-carboxylate
CID 82762646
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate (CID 102165718) is propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate is CC(C)OC(=O)C1([18OH])CCCC1=O.
What is the InChIKey of propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is YSKAPPJHWMRNKY-HVRMQOCCSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(2)13-8(11)9(12)5-3-4-7(9)10/h6,12H,3-5H2,1-2H3/i12+2.
What are the key properties of propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate?
propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 188.21 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(18O)oxidanyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 102165718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).