diethyl (2Z)-2-(hydroxymethylidene)butanedioate

C9H14O5 — CID 6003327

IUPACdiethyl (2Z)-2-(hydroxymethylidene)butanedioate
SMILESCCOC(=O)C/C(=C/O)C(=O)OCC
InChIInChI=1S/C9H14O5/c1-3-13-8(11)5-7(6-10)9(12)14-4-2/h6,10H,3-5H2,1-2H3/b7-6-
InChIKeyGWGPFJLXLHDLLP-SREVYHEPSA-N
MW202.21 g/mol
LogP0.94
Rot. Bonds5

About diethyl (2Z)-2-(hydroxymethylidene)butanedioate

diethyl (2Z)-2-(hydroxymethylidene)butanedioate (PubChem CID 6003327) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is diethyl (2Z)-2-(hydroxymethylidene)butanedioate.

Molecular Properties

Compound Namediethyl (2Z)-2-(hydroxymethylidene)butanedioate
PubChem CID6003327
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namediethyl (2Z)-2-(hydroxymethylidene)butanedioate
SMILESCCOC(=O)C/C(=C/O)C(=O)OCC
InChIInChI=1S/C9H14O5/c1-3-13-8(11)5-7(6-10)9(12)14-4-2/h6,10H,3-5H2,1-2H3/b7-6-
InChIKeyGWGPFJLXLHDLLP-SREVYHEPSA-N
XLogP0.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
carbonic acid;bis(diethyl 2-ethylidenebutanedioate)
CID 175387869
diethyl (3Z)-3-(hydroxymethylidene)-4-oxoheptanedioate
CID 134987737
potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate
CID 155928082
diethyl 2-(3-methylbutylidene)butanedioate
CID 87709740
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396

Frequently Asked Questions

What is the IUPAC name of diethyl (2Z)-2-(hydroxymethylidene)butanedioate?
The IUPAC name of diethyl (2Z)-2-(hydroxymethylidene)butanedioate (CID 6003327) is diethyl (2Z)-2-(hydroxymethylidene)butanedioate.
What is the SMILES notation for diethyl (2Z)-2-(hydroxymethylidene)butanedioate?
The canonical SMILES for diethyl (2Z)-2-(hydroxymethylidene)butanedioate is CCOC(=O)C/C(=C/O)C(=O)OCC.
What is the InChIKey of diethyl (2Z)-2-(hydroxymethylidene)butanedioate?
The InChIKey is GWGPFJLXLHDLLP-SREVYHEPSA-N. The full InChI is InChI=1S/C9H14O5/c1-3-13-8(11)5-7(6-10)9(12)14-4-2/h6,10H,3-5H2,1-2H3/b7-6-.
What are the key properties of diethyl (2Z)-2-(hydroxymethylidene)butanedioate?
diethyl (2Z)-2-(hydroxymethylidene)butanedioate has a molecular weight of 202.21 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z)-2-(hydroxymethylidene)butanedioate is sourced from PubChem (CID 6003327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).