dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate

C11H17NO4 — CID 2272844

IUPACdimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C(C)=C/N(C)C)C(=O)OC
InChIInChI=1S/C11H17NO4/c1-8(7-12(2)3)6-9(10(13)15-4)11(14)16-5/h6-7H,1-5H3/b8-7+
InChIKeyRFFRJZYEPLSVHC-BQYQJAHWSA-N
MW227.26 g/mol
LogP0.72
Rot. Bonds4

About dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate

dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate (PubChem CID 2272844) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate
PubChem CID2272844
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namedimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C(C)=C/N(C)C)C(=O)OC
InChIInChI=1S/C11H17NO4/c1-8(7-12(2)3)6-9(10(13)15-4)11(14)16-5/h6-7H,1-5H3/b8-7+
InChIKeyRFFRJZYEPLSVHC-BQYQJAHWSA-N
XLogP0.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate (CID 2272844) is dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate is COC(=O)C(=C/C(C)=C/N(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate?
The InChIKey is RFFRJZYEPLSVHC-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(7-12(2)3)6-9(10(13)15-4)11(14)16-5/h6-7H,1-5H3/b8-7+.
What are the key properties of dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate?
dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate has a molecular weight of 227.26 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-(dimethylamino)-2-methylprop-2-enylidene]propanedioate is sourced from PubChem (CID 2272844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).