prop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate

C10H14O3 — CID 11535679

IUPACprop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate
SMILESC=CCOC(=O)C1(C)CCCC1=O
InChIInChI=1S/C10H14O3/c1-3-7-13-9(12)10(2)6-4-5-8(10)11/h3H,1,4-7H2,2H3
InChIKeyJDRBFICHSQGFTJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds3

About prop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate

prop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate (PubChem CID 11535679) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is prop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate
PubChem CID11535679
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameprop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate
SMILESC=CCOC(=O)C1(C)CCCC1=O
InChIInChI=1S/C10H14O3/c1-3-7-13-9(12)10(2)6-4-5-8(10)11/h3H,1,4-7H2,2H3
InChIKeyJDRBFICHSQGFTJ-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 prop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of prop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate (CID 11535679) is prop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate is C=CCOC(=O)C1(C)CCCC1=O.
What is the InChIKey of prop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is JDRBFICHSQGFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-7-13-9(12)10(2)6-4-5-8(10)11/h3H,1,4-7H2,2H3.
What are the key properties of prop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate?
prop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-methyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11535679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).