ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate

C17H24O5 — CID 134853113

IUPACethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate
SMILESC=C(CC1(C(=O)OCC)CCCC1=O)C(C)(C(C)=O)C(C)=O
InChIInChI=1S/C17H24O5/c1-6-22-15(21)17(9-7-8-14(17)20)10-11(2)16(5,12(3)18)13(4)19/h2,6-10H2,1,3-5H3
InChIKeyJFXQTEMDOPDIOR-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.42
Rot. Bonds7

About ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate

ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 134853113) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate
PubChem CID134853113
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Nameethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate
SMILESC=C(CC1(C(=O)OCC)CCCC1=O)C(C)(C(C)=O)C(C)=O
InChIInChI=1S/C17H24O5/c1-6-22-15(21)17(9-7-8-14(17)20)10-11(2)16(5,12(3)18)13(4)19/h2,6-10H2,1,3-5H3
InChIKeyJFXQTEMDOPDIOR-UHFFFAOYSA-N
XLogP2.42
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate (CID 134853113) is ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate is C=C(CC1(C(=O)OCC)CCCC1=O)C(C)(C(C)=O)C(C)=O.
What is the InChIKey of ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is JFXQTEMDOPDIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-6-22-15(21)17(9-7-8-14(17)20)10-11(2)16(5,12(3)18)13(4)19/h2,6-10H2,1,3-5H3.
What are the key properties of ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate?
ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134853113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).