dimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate

C11H16O5 — CID 12813369

IUPACdimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CC(C)=O)C(=O)OC
InChIInChI=1S/C11H16O5/c1-8(12)6-4-5-7-9(10(13)15-2)11(14)16-3/h4-5,9H,6-7H2,1-3H3/b5-4+
InChIKeyVJBBROPKQJEWOW-SNAWJCMRSA-N
MW228.24 g/mol
LogP0.87
Rot. Bonds6

About dimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate

dimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate (PubChem CID 12813369) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is dimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate
PubChem CID12813369
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namedimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CC(C)=O)C(=O)OC
InChIInChI=1S/C11H16O5/c1-8(12)6-4-5-7-9(10(13)15-2)11(14)16-3/h4-5,9H,6-7H2,1-3H3/b5-4+
InChIKeyVJBBROPKQJEWOW-SNAWJCMRSA-N
XLogP0.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.87
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 dimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate (CID 12813369) is dimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate is COC(=O)C(C/C=C/CC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate?
The InChIKey is VJBBROPKQJEWOW-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16O5/c1-8(12)6-4-5-7-9(10(13)15-2)11(14)16-3/h4-5,9H,6-7H2,1-3H3/b5-4+.
What are the key properties of dimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate?
dimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate has a molecular weight of 228.24 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-5-oxohex-2-enyl]propanedioate is sourced from PubChem (CID 12813369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).