1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate

C12H18O5 — CID 70677213

IUPAC1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate
SMILESC=CCOC(=O)C(CCC(C)=O)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-8-17-12(15)10(7-6-9(3)13)11(14)16-5-2/h4,10H,1,5-8H2,2-3H3
InChIKeyDAWDKMUCKNPZKU-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.26
Rot. Bonds8

About 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate

1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate (PubChem CID 70677213) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate
PubChem CID70677213
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate
SMILESC=CCOC(=O)C(CCC(C)=O)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-8-17-12(15)10(7-6-9(3)13)11(14)16-5-2/h4,10H,1,5-8H2,2-3H3
InChIKeyDAWDKMUCKNPZKU-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 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate (CID 70677213) is 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate is C=CCOC(=O)C(CCC(C)=O)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate?
The InChIKey is DAWDKMUCKNPZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-8-17-12(15)10(7-6-9(3)13)11(14)16-5-2/h4,10H,1,5-8H2,2-3H3.
What are the key properties of 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate?
1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate 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 1-O-ethyl 3-O-prop-2-enyl 2-(3-oxobutyl)propanedioate is sourced from PubChem (CID 70677213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).