dimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate

C11H17NO4 — CID 164677725

IUPACdimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C=C(\C)N(C)C)C(=O)OC
InChIInChI=1S/C11H17NO4/c1-8(12(2)3)6-9(11(14)16-5)7-10(13)15-4/h6-7H,1-5H3/b8-6+,9-7-
InChIKeyLYKCRXNHBZTUKB-FFELTBSMSA-N
MW227.26 g/mol
LogP0.72
Rot. Bonds4

About dimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate

dimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate (PubChem CID 164677725) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is dimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate
PubChem CID164677725
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namedimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C=C(\C)N(C)C)C(=O)OC
InChIInChI=1S/C11H17NO4/c1-8(12(2)3)6-9(11(14)16-5)7-10(13)15-4/h6-7H,1-5H3/b8-6+,9-7-
InChIKeyLYKCRXNHBZTUKB-FFELTBSMSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate (CID 164677725) is dimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate is COC(=O)/C=C(/C=C(\C)N(C)C)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate?
The InChIKey is LYKCRXNHBZTUKB-FFELTBSMSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(12(2)3)6-9(11(14)16-5)7-10(13)15-4/h6-7H,1-5H3/b8-6+,9-7-.
What are the key properties of dimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate?
dimethyl (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate 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 (Z)-2-[(E)-2-(dimethylamino)prop-1-enyl]but-2-enedioate is sourced from PubChem (CID 164677725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).