bis(2-hydroxy-3-oxopent-4-enyl) butanedioate

C14H18O8 — CID 87772270

IUPACbis(2-hydroxy-3-oxopent-4-enyl) butanedioate
SMILESC=CC(=O)C(O)COC(=O)CCC(=O)OCC(O)C(=O)C=C
InChIInChI=1S/C14H18O8/c1-3-9(15)11(17)7-21-13(19)5-6-14(20)22-8-12(18)10(16)4-2/h3-4,11-12,17-18H,1-2,5-8H2
InChIKeyAQTFMDFUZJPFFR-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.92
Rot. Bonds11

About bis(2-hydroxy-3-oxopent-4-enyl) butanedioate

bis(2-hydroxy-3-oxopent-4-enyl) butanedioate (PubChem CID 87772270) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is bis(2-hydroxy-3-oxopent-4-enyl) butanedioate.

Molecular Properties

Compound Namebis(2-hydroxy-3-oxopent-4-enyl) butanedioate
PubChem CID87772270
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Namebis(2-hydroxy-3-oxopent-4-enyl) butanedioate
SMILESC=CC(=O)C(O)COC(=O)CCC(=O)OCC(O)C(=O)C=C
InChIInChI=1S/C14H18O8/c1-3-9(15)11(17)7-21-13(19)5-6-14(20)22-8-12(18)10(16)4-2/h3-4,11-12,17-18H,1-2,5-8H2
InChIKeyAQTFMDFUZJPFFR-UHFFFAOYSA-N
XLogP-0.92
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(2-hydroxy-3-oxopent-4-enyl) 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 bis(2-hydroxy-3-oxopent-4-enyl) butanedioate?
The IUPAC name of bis(2-hydroxy-3-oxopent-4-enyl) butanedioate (CID 87772270) is bis(2-hydroxy-3-oxopent-4-enyl) butanedioate.
What is the SMILES notation for bis(2-hydroxy-3-oxopent-4-enyl) butanedioate?
The canonical SMILES for bis(2-hydroxy-3-oxopent-4-enyl) butanedioate is C=CC(=O)C(O)COC(=O)CCC(=O)OCC(O)C(=O)C=C.
What is the InChIKey of bis(2-hydroxy-3-oxopent-4-enyl) butanedioate?
The InChIKey is AQTFMDFUZJPFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c1-3-9(15)11(17)7-21-13(19)5-6-14(20)22-8-12(18)10(16)4-2/h3-4,11-12,17-18H,1-2,5-8H2.
What are the key properties of bis(2-hydroxy-3-oxopent-4-enyl) butanedioate?
bis(2-hydroxy-3-oxopent-4-enyl) butanedioate has a molecular weight of 314.29 g/mol, XLogP of -0.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-3-oxopent-4-enyl) butanedioate is sourced from PubChem (CID 87772270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).