dimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate

C15H23NO6 — CID 146168948

IUPACdimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate
SMILESCOC(=O)C/C(=C\CC(C)C(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C15H23NO6/c1-11(14(18)16-6-8-22-9-7-16)4-5-12(15(19)21-3)10-13(17)20-2/h5,11H,4,6-10H2,1-3H3/b12-5+
InChIKeyOGZYHHIENUUEJX-LFYBBSHMSA-N
MW313.35 g/mol
LogP0.53
Rot. Bonds6

About dimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate

dimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate (PubChem CID 146168948) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is dimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate
PubChem CID146168948
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Namedimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate
SMILESCOC(=O)C/C(=C\CC(C)C(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C15H23NO6/c1-11(14(18)16-6-8-22-9-7-16)4-5-12(15(19)21-3)10-13(17)20-2/h5,11H,4,6-10H2,1-3H3/b12-5+
InChIKeyOGZYHHIENUUEJX-LFYBBSHMSA-N
XLogP0.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate?
The IUPAC name of dimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate (CID 146168948) is dimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate.
What is the SMILES notation for dimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate?
The canonical SMILES for dimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate is COC(=O)C/C(=C\CC(C)C(=O)N1CCOCC1)C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate?
The InChIKey is OGZYHHIENUUEJX-LFYBBSHMSA-N. The full InChI is InChI=1S/C15H23NO6/c1-11(14(18)16-6-8-22-9-7-16)4-5-12(15(19)21-3)10-13(17)20-2/h5,11H,4,6-10H2,1-3H3/b12-5+.
What are the key properties of dimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate?
dimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate has a molecular weight of 313.35 g/mol, XLogP of 0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-(3-methyl-4-morpholin-4-yl-4-oxobutylidene)butanedioate is sourced from PubChem (CID 146168948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).