diethyl 3-oxo-2-prop-2-enylpentanedioate

C12H18O5 — CID 10331960

IUPACdiethyl 3-oxo-2-prop-2-enylpentanedioate
SMILESC=CCC(C(=O)CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-7-9(12(15)17-6-3)10(13)8-11(14)16-5-2/h4,9H,1,5-8H2,2-3H3
InChIKeyOJTDHRJHKRKDFT-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.26
Rot. Bonds8

About diethyl 3-oxo-2-prop-2-enylpentanedioate

diethyl 3-oxo-2-prop-2-enylpentanedioate (PubChem CID 10331960) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 3-oxo-2-prop-2-enylpentanedioate.

Molecular Properties

Compound Namediethyl 3-oxo-2-prop-2-enylpentanedioate
PubChem CID10331960
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 3-oxo-2-prop-2-enylpentanedioate
SMILESC=CCC(C(=O)CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-7-9(12(15)17-6-3)10(13)8-11(14)16-5-2/h4,9H,1,5-8H2,2-3H3
InChIKeyOJTDHRJHKRKDFT-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.26
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 diethyl 3-oxo-2-prop-2-enylpentanedioate?
The IUPAC name of diethyl 3-oxo-2-prop-2-enylpentanedioate (CID 10331960) is diethyl 3-oxo-2-prop-2-enylpentanedioate.
What is the SMILES notation for diethyl 3-oxo-2-prop-2-enylpentanedioate?
The canonical SMILES for diethyl 3-oxo-2-prop-2-enylpentanedioate is C=CCC(C(=O)CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 3-oxo-2-prop-2-enylpentanedioate?
The InChIKey is OJTDHRJHKRKDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-7-9(12(15)17-6-3)10(13)8-11(14)16-5-2/h4,9H,1,5-8H2,2-3H3.
What are the key properties of diethyl 3-oxo-2-prop-2-enylpentanedioate?
diethyl 3-oxo-2-prop-2-enylpentanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-oxo-2-prop-2-enylpentanedioate is sourced from PubChem (CID 10331960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).