methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate

C12H18O4 — CID 165483331

IUPACmethyl 2-(cyclopentanecarbonyl)-4-oxopentanoate
SMILESCOC(=O)C(CC(C)=O)C(=O)C1CCCC1
InChIInChI=1S/C12H18O4/c1-8(13)7-10(12(15)16-2)11(14)9-5-3-4-6-9/h9-10H,3-7H2,1-2H3
InChIKeySOUWVASWFVOAQF-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.51
Rot. Bonds5

About methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate

methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate (PubChem CID 165483331) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopentanecarbonyl)-4-oxopentanoate
PubChem CID165483331
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-(cyclopentanecarbonyl)-4-oxopentanoate
SMILESCOC(=O)C(CC(C)=O)C(=O)C1CCCC1
InChIInChI=1S/C12H18O4/c1-8(13)7-10(12(15)16-2)11(14)9-5-3-4-6-9/h9-10H,3-7H2,1-2H3
InChIKeySOUWVASWFVOAQF-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate?
The IUPAC name of methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate (CID 165483331) is methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate.
What is the SMILES notation for methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate?
The canonical SMILES for methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate is COC(=O)C(CC(C)=O)C(=O)C1CCCC1.
What is the InChIKey of methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate?
The InChIKey is SOUWVASWFVOAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(13)7-10(12(15)16-2)11(14)9-5-3-4-6-9/h9-10H,3-7H2,1-2H3.
What are the key properties of methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate?
methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate has a molecular weight of 226.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopentanecarbonyl)-4-oxopentanoate is sourced from PubChem (CID 165483331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).