pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate

C15H22O3 — CID 139728706

IUPACpent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate
SMILESCC=CCC1(C(=O)OCC=CCC)CCCC1=O
InChIInChI=1S/C15H22O3/c1-3-5-7-12-18-14(17)15(10-6-4-2)11-8-9-13(15)16/h4-7H,3,8-12H2,1-2H3
InChIKeyRYFYDMAWMIZRJW-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.20
Rot. Bonds6

About pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate

pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate (PubChem CID 139728706) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namepent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate
PubChem CID139728706
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namepent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate
SMILESCC=CCC1(C(=O)OCC=CCC)CCCC1=O
InChIInChI=1S/C15H22O3/c1-3-5-7-12-18-14(17)15(10-6-4-2)11-8-9-13(15)16/h4-7H,3,8-12H2,1-2H3
InChIKeyRYFYDMAWMIZRJW-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.20
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 pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate (CID 139728706) is pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate is CC=CCC1(C(=O)OCC=CCC)CCCC1=O.
What is the InChIKey of pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is RYFYDMAWMIZRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-5-7-12-18-14(17)15(10-6-4-2)11-8-9-13(15)16/h4-7H,3,8-12H2,1-2H3.
What are the key properties of pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate?
pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 139728706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).