ethyl 2-(cyclopropanecarbonyl)pentanoate

C11H18O3 — CID 83049474

IUPACethyl 2-(cyclopropanecarbonyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)C1CC1
InChIInChI=1S/C11H18O3/c1-3-5-9(11(13)14-4-2)10(12)8-6-7-8/h8-9H,3-7H2,1-2H3
InChIKeyNPJYYIZSHJZNCA-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds6

About ethyl 2-(cyclopropanecarbonyl)pentanoate

ethyl 2-(cyclopropanecarbonyl)pentanoate (PubChem CID 83049474) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-(cyclopropanecarbonyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropanecarbonyl)pentanoate
PubChem CID83049474
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-(cyclopropanecarbonyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)C1CC1
InChIInChI=1S/C11H18O3/c1-3-5-9(11(13)14-4-2)10(12)8-6-7-8/h8-9H,3-7H2,1-2H3
InChIKeyNPJYYIZSHJZNCA-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-(cyclopropanecarbonyl)pentanoate?
The IUPAC name of ethyl 2-(cyclopropanecarbonyl)pentanoate (CID 83049474) is ethyl 2-(cyclopropanecarbonyl)pentanoate.
What is the SMILES notation for ethyl 2-(cyclopropanecarbonyl)pentanoate?
The canonical SMILES for ethyl 2-(cyclopropanecarbonyl)pentanoate is CCCC(C(=O)OCC)C(=O)C1CC1.
What is the InChIKey of ethyl 2-(cyclopropanecarbonyl)pentanoate?
The InChIKey is NPJYYIZSHJZNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-5-9(11(13)14-4-2)10(12)8-6-7-8/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropanecarbonyl)pentanoate?
ethyl 2-(cyclopropanecarbonyl)pentanoate has a molecular weight of 198.26 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropanecarbonyl)pentanoate is sourced from PubChem (CID 83049474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).