dimethyl 2-oxo-3-prop-2-enylbutanedioate

C9H12O5 — CID 15656047

IUPACdimethyl 2-oxo-3-prop-2-enylbutanedioate
SMILESC=CCC(C(=O)OC)C(=O)C(=O)OC
InChIInChI=1S/C9H12O5/c1-4-5-6(8(11)13-2)7(10)9(12)14-3/h4,6H,1,5H2,2-3H3
InChIKeyOMUBNFGSPQOABL-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.09
Rot. Bonds5

About dimethyl 2-oxo-3-prop-2-enylbutanedioate

dimethyl 2-oxo-3-prop-2-enylbutanedioate (PubChem CID 15656047) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is dimethyl 2-oxo-3-prop-2-enylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-oxo-3-prop-2-enylbutanedioate
PubChem CID15656047
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namedimethyl 2-oxo-3-prop-2-enylbutanedioate
SMILESC=CCC(C(=O)OC)C(=O)C(=O)OC
InChIInChI=1S/C9H12O5/c1-4-5-6(8(11)13-2)7(10)9(12)14-3/h4,6H,1,5H2,2-3H3
InChIKeyOMUBNFGSPQOABL-UHFFFAOYSA-N
XLogP0.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-oxo-3-prop-2-enylbutanedioate?
The IUPAC name of dimethyl 2-oxo-3-prop-2-enylbutanedioate (CID 15656047) is dimethyl 2-oxo-3-prop-2-enylbutanedioate.
What is the SMILES notation for dimethyl 2-oxo-3-prop-2-enylbutanedioate?
The canonical SMILES for dimethyl 2-oxo-3-prop-2-enylbutanedioate is C=CCC(C(=O)OC)C(=O)C(=O)OC.
What is the InChIKey of dimethyl 2-oxo-3-prop-2-enylbutanedioate?
The InChIKey is OMUBNFGSPQOABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-4-5-6(8(11)13-2)7(10)9(12)14-3/h4,6H,1,5H2,2-3H3.
What are the key properties of dimethyl 2-oxo-3-prop-2-enylbutanedioate?
dimethyl 2-oxo-3-prop-2-enylbutanedioate has a molecular weight of 200.19 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-oxo-3-prop-2-enylbutanedioate is sourced from PubChem (CID 15656047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).