ethyl 2-(2-methylpropanoyl)pent-4-enoate

C11H18O3 — CID 86609759

IUPACethyl 2-(2-methylpropanoyl)pent-4-enoate
SMILESC=CCC(C(=O)OCC)C(=O)C(C)C
InChIInChI=1S/C11H18O3/c1-5-7-9(10(12)8(3)4)11(13)14-6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyOXOYOWWXZORSOP-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.97
Rot. Bonds6

About ethyl 2-(2-methylpropanoyl)pent-4-enoate

ethyl 2-(2-methylpropanoyl)pent-4-enoate (PubChem CID 86609759) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-(2-methylpropanoyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(2-methylpropanoyl)pent-4-enoate
PubChem CID86609759
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-(2-methylpropanoyl)pent-4-enoate
SMILESC=CCC(C(=O)OCC)C(=O)C(C)C
InChIInChI=1S/C11H18O3/c1-5-7-9(10(12)8(3)4)11(13)14-6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyOXOYOWWXZORSOP-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
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 ethyl 2-(2-methylpropanoyl)pent-4-enoate?
The IUPAC name of ethyl 2-(2-methylpropanoyl)pent-4-enoate (CID 86609759) is ethyl 2-(2-methylpropanoyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-(2-methylpropanoyl)pent-4-enoate?
The canonical SMILES for ethyl 2-(2-methylpropanoyl)pent-4-enoate is C=CCC(C(=O)OCC)C(=O)C(C)C.
What is the InChIKey of ethyl 2-(2-methylpropanoyl)pent-4-enoate?
The InChIKey is OXOYOWWXZORSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-7-9(10(12)8(3)4)11(13)14-6-2/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of ethyl 2-(2-methylpropanoyl)pent-4-enoate?
ethyl 2-(2-methylpropanoyl)pent-4-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpropanoyl)pent-4-enoate is sourced from PubChem (CID 86609759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).