dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate

C12H19NO5 — CID 88862462

IUPACdimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate
SMILESCCCCNC(=O)/C=C(/CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H19NO5/c1-4-5-6-13-10(14)7-9(12(16)18-3)8-11(15)17-2/h7H,4-6,8H2,1-3H3,(H,13,14)/b9-7-
InChIKeyFXDNGHVCIZATAV-CLFYSBASSA-N
MW257.29 g/mol
LogP0.57
Rot. Bonds7

About dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate

dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate (PubChem CID 88862462) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate.

Molecular Properties

Compound Namedimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate
PubChem CID88862462
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namedimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate
SMILESCCCCNC(=O)/C=C(/CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H19NO5/c1-4-5-6-13-10(14)7-9(12(16)18-3)8-11(15)17-2/h7H,4-6,8H2,1-3H3,(H,13,14)/b9-7-
InChIKeyFXDNGHVCIZATAV-CLFYSBASSA-N
XLogP0.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate?
The IUPAC name of dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate (CID 88862462) is dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate.
What is the SMILES notation for dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate?
The canonical SMILES for dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate is CCCCNC(=O)/C=C(/CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate?
The InChIKey is FXDNGHVCIZATAV-CLFYSBASSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-5-6-13-10(14)7-9(12(16)18-3)8-11(15)17-2/h7H,4-6,8H2,1-3H3,(H,13,14)/b9-7-.
What are the key properties of dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate?
dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate has a molecular weight of 257.29 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z)-2-[2-(butylamino)-2-oxoethylidene]butanedioate is sourced from PubChem (CID 88862462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).